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

• ChemBase编号: 339676
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(nc2c(c1NCCc1ccncc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1ccncc1)N(C)C
• InChI: InChI=1S/C18H24N6O/c1-13(25)24-11-7-15-16(12-24)21-18(23(2)3)22-17(15)20-10-6-14-4-8-19-9-5-14/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,20,21,22)
• InChIKey: JDWDDXHONFQGAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.752312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10854182
• LogD (pH = 7.4): 0.9670858
• Log P: 0.9889144
• 摩尔折射率: 100.4162 cm^3
• 极化性: 36.486073 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.81
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5