N-(6-chloro-2-methylpyridin-3-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 644551
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(n1)C)NC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H22ClN5O/c1-13-12-20-7-6-16(13)23-8-3-9-24(11-10-23)18(25)22-15-4-5-17(19)21-14(15)2/h4-7,12H,3,8-11H2,1-2H3,(H,22,25)
• InChIKey: CJFSKGTVHLMQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-2-methylpyridin-3-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(6-chloro-2-methylpyridin-3-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.291334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1721473
• LogD (pH = 7.4): 1.2323589
• Log P: 2.1566308
• 摩尔折射率: 101.9901 cm^3
• 极化性: 37.39175 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.97
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2