N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 586835
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1cnc(cc1)C)NCC1CN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)CNC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H26N4O/c1-3-16-5-7-19(22-10-16)14-24-9-8-17(13-24)11-23-20(25)18-6-4-15(2)21-12-18/h4-7,10,12,17H,3,8-9,11,13-14H2,1-2H3,(H,23,25)
• InChIKey: GOIWLSZBYUFQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.148267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53282636
• LogD (pH = 7.4): 1.1708499
• Log P: 1.5919175
• 摩尔折射率: 99.6127 cm^3
• 极化性: 38.17508 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.82
• LOG S: -1.92
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6