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

• ChemBase编号: 784827
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1cnc(cc1)N)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N4O/c1-14-3-4-16(9-15(14)2)12-24-8-7-17(13-24)10-23-20(25)18-5-6-19(21)22-11-18/h3-6,9,11,17H,7-8,10,12-13H2,1-2H3,(H2,21,22)(H,23,25)
• InChIKey: UJJBGJICOBHFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 6-amino-N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.664806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99846256
• LogD (pH = 7.4): 0.70387167
• Log P: 2.431132
• 摩尔折射率: 103.1544 cm^3
• 极化性: 38.37296 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: 3.07
• LOG S: -4.29
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5