N-[3-(1H-imidazol-1-yl)propyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide

• ChemBase编号: 865455
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C18H22N6O3/c25-16-5-4-15(21-18(27)22-16)17(26)24(12-14-3-1-6-19-11-14)9-2-8-23-10-7-20-13-23/h1,3,6-7,10-11,13,15H,2,4-5,8-9,12H2,(H2,21,22,25,27)
• InChIKey: LBZSHUVVFCCOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2,7-dioxo-N-(pyridin-3-ylmethyl)-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.446333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7256206
• LogD (pH = 7.4): -1.1902267
• Log P: -1.1205101
• 摩尔折射率: 97.2076 cm^3
• 极化性: 37.2158 Å^3
• 极化表面积: 109.22 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: 2
• Log P: -1.11
• LOG S: -0.96
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 7