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

• ChemBase编号: 420750
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(nc2c(c1NCCNc1ccccc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCNc1ccccc1)N(C)C
• InChI: InChI=1S/C19H26N6O/c1-14(26)25-12-9-16-17(13-25)22-19(24(2)3)23-18(16)21-11-10-20-15-7-5-4-6-8-15/h4-8,20H,9-13H2,1-3H3,(H,21,22,23)
• InChIKey: AGZHZQPHCJRDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-(phenylamino)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-(phenylamino)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-(2-anilinoethyl)-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: 19.577648
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8336982
• LogD (pH = 7.4): 1.451512
• Log P: 1.4679515
• 摩尔折射率: 107.4883 cm^3
• 极化性: 38.599648 Å^3
• 极化表面积: 73.39 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.94
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6