2-(cyclopropylmethyl)-4-oxo-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase ID: 439114
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)Nc1cc3c(NC(=O)C3)cc1)CC2
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C20H21N5O3/c26-18-9-12-8-13(3-4-15(12)23-18)21-20(28)25-6-5-14-16(10-25)22-17(24-19(14)27)7-11-1-2-11/h3-4,8,11H,1-2,5-7,9-10H2,(H,21,28)(H,23,26)(H,22,24,27)
• InChIKey: LOYYSRAYDTXLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-4-oxo-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC Traditional name: 2-(cyclopropylmethyl)-4-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• Synonyms: 2-(cyclopropylmethyl)-4-oxo-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187631
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.47855532
• LogD (pH = 7.4): 0.4724202
• Log P: 0.47863832
• Molar Refractivity: 105.969 cm^3
• Polarizability: 38.46387 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.31
• LOG S: -3.54
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3