4-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 639777
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1cc(N)ccn1)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: Nc1ccnc(c1)C(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N4O/c1-14-3-4-16(9-15(14)2)12-24-8-6-17(13-24)11-23-20(25)19-10-18(21)5-7-22-19/h3-5,7,9-10,17H,6,8,11-13H2,1-2H3,(H2,21,22)(H,23,25)
• InChIKey: PIDZLCHGTNODEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-2-carboxamide
• 别名: 4-amino-N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6171875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0891776
• LogD (pH = 7.4): 0.54943454
• Log P: 2.222525
• 摩尔折射率: 102.4689 cm^3
• 极化性: 38.37459 Å^3
• 极化表面积: 71.25 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.73
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5