4-[(dimethylamino)methyl]-1-[2-(methylamino)pyridine-3-carbonyl]azepan-4-ol

• ChemBase编号: 418115
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C16H26N4O2/c1-17-14-13(6-4-9-18-14)15(21)20-10-5-7-16(22,8-11-20)12-19(2)3/h4,6,9,22H,5,7-8,10-12H2,1-3H3,(H,17,18)
• InChIKey: UWRKGKXMCSOMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[2-(methylamino)pyridine-3-carbonyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[2-(methylamino)pyridine-3-carbonyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[2-(methylamino)-3-pyridinyl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9440691
• LogD (pH = 7.4): -1.2217945
• Log P: 0.548637
• 摩尔折射率: 89.5578 cm^3
• 极化性: 33.243904 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.87
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4