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

• ChemBase编号: 672069
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(nc2c(c1NCCCn1cncc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCn1cncc1)N(C)C
• InChI: InChI=1S/C17H25N7O/c1-13(25)24-9-5-14-15(11-24)20-17(22(2)3)21-16(14)19-6-4-8-23-10-7-18-12-23/h7,10,12H,4-6,8-9,11H2,1-3H3,(H,19,20,21)
• InChIKey: XYYBVBUEHHDNLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[3-(1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[3-(imidazol-1-yl)propyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[3-(1H-imidazol-1-yl)propyl]-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: 19.95108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9635172
• LogD (pH = 7.4): 0.07557579
• Log P: 0.16033915
• 摩尔折射率: 100.0114 cm^3
• 极化性: 36.056736 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.77
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6