N-methyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 769444
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1n(ccn1)CCC)C(=O)N1CCCC1
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N7O/c1-3-8-26-12-7-22-17(26)14-25-11-6-16-15(13-25)18(24-20(21-2)23-16)19(28)27-9-4-5-10-27/h7,12H,3-6,8-11,13-14H2,1-2H3,(H,21,23,24)
• InChIKey: XQPUGMHTSAXZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-[(1-propylimidazol-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.061825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49580154
• LogD (pH = 7.4): 1.0645003
• Log P: 1.0842245
• 摩尔折射率: 111.2411 cm^3
• 极化性: 40.945 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.08
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6