N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 864672
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2ncccc2O)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(C1)CNC(=O)c1ncccc1O
• InChI: InChI=1S/C17H23N5O2/c1-2-22-9-7-18-15(22)12-21-8-5-13(11-21)10-20-17(24)16-14(23)4-3-6-19-16/h3-4,6-7,9,13,23H,2,5,8,10-12H2,1H3,(H,20,24)
• InChIKey: ZXRBGEWBAFTPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-({1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide
• 别名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 6.9059987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72722137
• LogD (pH = 7.4): 0.39871302
• Log P: 0.3230563
• 摩尔折射率: 91.5941 cm^3
• 极化性: 34.749214 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.91
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6