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

• ChemBase编号: 658298
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1ncccc1C)NCC1CN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)CNC(=O)c1ncccc1C
• InChI: InChI=1S/C20H26N4O/c1-3-16-6-7-18(22-11-16)14-24-10-8-17(13-24)12-23-20(25)19-15(2)5-4-9-21-19/h4-7,9,11,17H,3,8,10,12-14H2,1-2H3,(H,23,25)
• InChIKey: AFJQRRHTGUEYRI-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)-3-methylpyridine-2-carboxamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylpyridine-2-carboxamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9598675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2837931
• LogD (pH = 7.4): 1.9533805
• Log P: 2.359819
• 摩尔折射率: 99.6904 cm^3
• 极化性: 38.180847 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: 1.6
• LOG S: -1.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6