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

• ChemBase编号: 830597
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(nc2c(c1NCCC(N(C)C)C)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CN(C(CCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C)C
• InChI: InChI=1S/C20H28N6O/c1-14(25(3)4)5-11-22-20-17-8-12-26(15(2)27)13-18(17)23-19(24-20)16-6-9-21-10-7-16/h6-7,9-10,14H,5,8,11-13H2,1-4H3,(H,22,23,24)
• InChIKey: KMFMPIWDPDTQBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.03
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2938397
• LogD (pH = 7.4): -0.9923489
• Log P: 1.267756
• 摩尔折射率: 119.3884 cm^3
• 极化性: 41.311913 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.5
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6