2-(dimethylamino)-7-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 623047
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-6-24-15(9-13(21-24)11(2)3)17(26)23-8-7-12-14(10-23)19-18(22(4)5)20-16(12)25/h9,11H,6-8,10H2,1-5H3,(H,19,20,25)
• InChIKey: NLHIWEXBBPXVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6755079
• LogD (pH = 7.4): 0.6908983
• Log P: 0.7006797
• Molar Refractivity: 112.197 cm^3
• Polarizability: 37.014942 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -3.06
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4