N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 441891
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(c2c(CNC(=O)C3N(C)CCCCC3)cccn2)cncc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C17H23N5O/c1-21-10-4-2-3-7-15(21)17(23)20-12-14-6-5-8-19-16(14)22-11-9-18-13-22/h5-6,8-9,11,13,15H,2-4,7,10,12H2,1H3,(H,20,23)
• InChIKey: RVJRFXZRPHIGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.192442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6923811
• LogD (pH = 7.4): 0.49977806
• Log P: 1.4562
• 摩尔折射率: 99.9975 cm^3
• 极化性: 34.422924 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4