N-[(4-hydroxyazepan-4-yl)methyl]-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 851496
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(C(=O)NCC2(CCNCCC2)O)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)NCC1(O)CCNCCC1
• InChI: InChI=1S/C12H20N4O2/c1-9-10(16-8-15-9)11(17)14-7-12(18)3-2-5-13-6-4-12/h8,13,18H,2-7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: BQLBQWFBCSNOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.991488
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.967324
• LogD (pH = 7.4): -3.9849079
• Log P: -1.883875
• 摩尔折射率: 68.4398 cm^3
• 极化性: 26.091526 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.47
• LOG S: -1.95
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3