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

• ChemBase编号: 523342
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(CN(C)C)C
• Canonical SMILES: CN(CC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)C)C
• InChI: InChI=1S/C19H26N6O/c1-13(11-24(3)4)21-19-16-7-9-25(14(2)26)12-17(16)22-18(23-19)15-6-5-8-20-10-15/h5-6,8,10,13H,7,9,11-12H2,1-4H3,(H,21,22,23)
• InChIKey: VOYNEODSEFZKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(dimethylamino)propan-2-yl]amino}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(dimethylamino)propan-2-yl]amino}-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: N~2~-(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N~1~,N~1~-dimethylpropane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.450466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0691772
• LogD (pH = 7.4): -0.3780926
• Log P: 1.1947006
• 摩尔折射率: 114.523 cm^3
• 极化性: 39.471203 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.27
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5