N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide

• ChemBase编号: 364952
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CCN(CCC2)CCC)cc1)CC
• Canonical SMILES: CCCN1CCCN(CC1)c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C21H32N6O/c1-4-10-25-11-6-12-27(15-14-25)19-8-7-18(16-23-19)21(28)26(5-2)17-20-22-9-13-24(20)3/h7-9,13,16H,4-6,10-12,14-15,17H2,1-3H3
• InChIKey: MVTVBQHRFPQKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(4-propyl-1,4-diazepan-1-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9486723
• LogD (pH = 7.4): 0.18397775
• Log P: 1.8021305
• 摩尔折射率: 114.2428 cm^3
• 极化性: 42.624115 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.19
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4