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

• ChemBase编号: 532733
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(nc2c(c1NCCc1c[nH]c3c1cccc3)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1c[nH]c2c1cccc2)N(C)C
• InChI: InChI=1S/C21H26N6O/c1-14(28)27-11-9-17-19(13-27)24-21(26(2)3)25-20(17)22-10-8-15-12-23-18-7-5-4-6-16(15)18/h4-7,12,23H,8-11,13H2,1-3H3,(H,22,24,25)
• InChIKey: GHDANOUICBXKPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.162544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.716074
• LogD (pH = 7.4): 2.289339
• Log P: 2.3053489
• 摩尔折射率: 113.6596 cm^3
• 极化性: 42.580902 Å^3
• 极化表面积: 77.15 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.66
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5