2,2-dimethyl-N-(3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-yl)propanamide

• ChemBase编号: 377561
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N(c1c(CN(Cc2ncccc2)CC(C)C)cccn1)C(=O)C(C)(C)C
• Canonical SMILES: CC(CN(Cc1cccnc1NC(=O)C(C)(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)13-25(15-18-10-6-7-11-22-18)14-17-9-8-12-23-19(17)24-20(26)21(3,4)5/h6-12,16H,13-15H2,1-5H3,(H,23,24,26)
• InChIKey: GTBFWGSESMSHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-yl)propanamide
• 别名: N-(3-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}pyridin-2-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 11.850796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.681009
• LogD (pH = 7.4): 4.0240116
• Log P: 4.16125
• 摩尔折射率: 107.0004 cm^3
• 极化性: 41.11388 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8