N-(6-chloropyridin-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 397981
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)Nc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)NC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H20ClN5O/c18-16-5-4-15(12-20-16)21-17(24)23-8-2-7-22(9-10-23)13-14-3-1-6-19-11-14/h1,3-6,11-12H,2,7-10,13H2,(H,21,24)
• InChIKey: VUCJVLJAKGLLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(6-chloropyridin-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.114148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52885437
• LogD (pH = 7.4): 1.0549195
• Log P: 1.3451922
• 摩尔折射率: 96.4715 cm^3
• 极化性: 36.083633 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3