N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 322661
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CNC(=O)c2cnccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(C1)CNC(=O)c1cccnc1)C
• InChI: InChI=1S/C18H25N5O/c1-3-17-21-13(2)16(22-17)12-23-8-6-14(11-23)9-20-18(24)15-5-4-7-19-10-15/h4-5,7,10,14H,3,6,8-9,11-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: OJRXDFBEFQPYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.749805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6389353
• LogD (pH = 7.4): -0.45465314
• Log P: 0.39525965
• 摩尔折射率: 94.5495 cm^3
• 极化性: 35.887875 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.13
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6