N-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}azepan-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 864987
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(N1CCCC1)NC1CCN(Cc2cnc(N(C)C)cc2)CCC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC(CC1)NC(=O)N1CCCC1)C
• InChI: InChI=1S/C19H31N5O/c1-22(2)18-8-7-16(14-20-18)15-23-10-5-6-17(9-13-23)21-19(25)24-11-3-4-12-24/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,21,25)
• InChIKey: FBPWXFIGLKSGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}azepan-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}azepan-4-yl)pyrrolidine-1-carboxamide
• 别名: N-(1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-azepanyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.126694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4083748
• LogD (pH = 7.4): 0.36535537
• Log P: 1.4664627
• 摩尔折射率: 102.6672 cm^3
• 极化性: 38.75976 Å^3
• 极化表面积: 51.71 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4