6-amino-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 780077
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(n(ccn1)C)CN1CC(CNC(=O)c2cnc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C16H22N6O/c1-21-7-5-18-15(21)11-22-6-4-12(10-22)8-20-16(23)13-2-3-14(17)19-9-13/h2-3,5,7,9,12H,4,6,8,10-11H2,1H3,(H2,17,19)(H,20,23)
• InChIKey: HHIMGXDBCWELJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-({1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 6-amino-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.664805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3125489
• LogD (pH = 7.4): -0.68700856
• Log P: -0.41733813
• 摩尔折射率: 90.2505 cm^3
• 极化性: 33.42884 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.93
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5