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

• ChemBase编号: 600247
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1n(ccn1)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C18H25N7O/c1-19-18-21-14-5-9-24(12-15-20-6-10-23(15)2)11-13(14)16(22-18)17(26)25-7-3-4-8-25/h6,10H,3-5,7-9,11-12H2,1-2H3,(H,19,21,22)
• InChIKey: XAXABUMBLZADMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[(1-methyl-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-methylimidazol-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-[(1-methyl-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): -0.39168063
• LogD (pH = 7.4): 0.18437175
• Log P: 0.20489413
• 摩尔折射率: 101.9685 cm^3
• 极化性: 37.272007 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.97
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4