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

• ChemBase编号: 511127
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(nc2c(c1NCc1cc3[nH]ccc3cc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccc2c(c1)[nH]cc2)N(C)C
• InChI: InChI=1S/C20H24N6O/c1-13(27)26-9-7-16-18(12-26)23-20(25(2)3)24-19(16)22-11-14-4-5-15-6-8-21-17(15)10-14/h4-6,8,10,21H,7,9,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: GIVTVHSTKWPIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-[(1H-indol-6-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-[(1H-indol-6-ylmethyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-(1H-indol-6-ylmethyl)-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: 16.34406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4530349
• LogD (pH = 7.4): 2.0019307
• Log P: 2.0166876
• 摩尔折射率: 108.9046 cm^3
• 极化性: 40.812637 Å^3
• 极化表面积: 77.15 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: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.25
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4