1-(2-methyl-4-{[(3-phenyl-1H-pyrazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 554493
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H22N6O/c1-13-22-19-12-26(14(2)27)9-8-17(19)20(23-13)21-11-16-10-18(25-24-16)15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: CEXMVPVKTQBRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[(3-phenyl-1H-pyrazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[(5-phenyl-2H-pyrazol-3-yl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.121077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9279462
• LogD (pH = 7.4): 2.1232815
• Log P: 2.126442
• 摩尔折射率: 106.397 cm^3
• 极化性: 40.30962 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.35
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4