2-amino-4-(4-cyanopiperidin-1-yl)-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 328560
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nc(nc2c1CCN(C(=O)N(C)C)CC2)N)N1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)c1nc(N)nc2c1CCN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N7O/c1-22(2)17(25)24-9-5-13-14(6-10-24)20-16(19)21-15(13)23-7-3-12(11-18)4-8-23/h12H,3-10H2,1-2H3,(H2,19,20,21)
• InChIKey: MRMJBUDLICCYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-cyanopiperidin-1-yl)-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-amino-4-(4-cyanopiperidin-1-yl)-N,N-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-amino-4-(4-cyanopiperidin-1-yl)-N,N-dimethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.698486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68242496
• LogD (pH = 7.4): 0.31354657
• Log P: 0.37362725
• 摩尔折射率: 98.2428 cm^3
• 极化性: 35.52083 Å^3
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.54
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 1