2-oxo-5-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 511835
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(c([nH]c(=O)[nH]1)CN1CCN(Cc2ncccc2)CCC1)C(=O)O
• Canonical SMILES: O=c1[nH]c(c([nH]1)CN1CCCN(CC1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C16H21N5O3/c22-15(23)14-13(18-16(24)19-14)11-21-7-3-6-20(8-9-21)10-12-4-1-2-5-17-12/h1-2,4-5H,3,6-11H2,(H,22,23)(H2,18,19,24)
• InChIKey: RMMSRXZMVZFLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-5-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 2-oxo-5-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 2-oxo-5-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-2,3-dihydro-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8571668
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1253717
• LogD (pH = 7.4): -3.1987157
• Log P: -3.1174142
• 摩尔折射率: 89.5885 cm^3
• 极化性: 33.934883 Å^3
• 极化表面积: 97.8 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: 6
• 质子供体: 3
• Log P: 1.55
• LOG S: -1.64
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 5