6-(azepan-1-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 436618
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CCCCCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCCCC1)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O/c1-3-23(15-18-20-10-13-22(18)2)19(25)16-8-9-17(21-14-16)24-11-6-4-5-7-12-24/h8-10,13-14H,3-7,11-12,15H2,1-2H3
• InChIKey: XXHSBTVEKQWRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(azepan-1-yl)-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(1-azepanyl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6751053
• LogD (pH = 7.4): 2.2917755
• Log P: 2.3106556
• 摩尔折射率: 100.7977 cm^3
• 极化性: 37.41542 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.5
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4