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

• ChemBase编号: 373939
• 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)c1ccncc1)NC(CN(C)C)C
• Canonical SMILES: CN(CC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C)C
• InChI: InChI=1S/C19H26N6O/c1-13(11-24(3)4)21-19-16-7-10-25(14(2)26)12-17(16)22-18(23-19)15-5-8-20-9-6-15/h5-6,8-9,13H,7,10-12H2,1-4H3,(H,21,22,23)
• InChIKey: IFLRNHBTDGEION-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.497551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0747917
• LogD (pH = 7.4): -0.3797208
• Log P: 1.1947006
• 摩尔折射率: 114.523 cm^3
• 极化性: 39.469467 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: 0.02
• LOG S: -3.11
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5