2-(cyclopropylmethyl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase ID: 713694
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H21N7O2/c1-11-20-17-14(3-2-7-26(17)24-11)22-19(28)25-8-6-13-15(10-25)21-16(23-18(13)27)9-12-4-5-12/h2-3,7,12H,4-6,8-10H2,1H3,(H,22,28)(H,21,23,27)
• InChIKey: KITQZEIJOIGQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC Traditional name: 2-(cyclopropylmethyl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• Synonyms: 2-(cyclopropylmethyl)-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.182325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.530128
• LogD (pH = 7.4): 1.523855
• Log P: 1.5303562
• Molar Refractivity: 115.7602 cm^3
• Polarizability: 38.161465 Å^3
• Polar Surface Area: 103.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.38
• Polar Surface Area: 108.28 Å^2
• Rotatable Bonds: 3