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

• ChemBase编号: 785823
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(c1c(C#N)cccc1)NCC1CN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)CNC(=O)c1ccccc1C#N
• InChI: InChI=1S/C21H24N4O/c1-2-16-7-8-19(23-12-16)15-25-10-9-17(14-25)13-24-21(26)20-6-4-3-5-18(20)11-22/h3-8,12,17H,2,9-10,13-15H2,1H3,(H,24,26)
• InChIKey: LYSDOOBWTBLCCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.671045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45304638
• LogD (pH = 7.4): 2.124505
• Log P: 2.5343158
• 摩尔折射率: 102.8997 cm^3
• 极化性: 39.140415 Å^3
• 极化表面积: 69.02 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: 1.43
• LOG S: -1.93
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6