N-(3-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}pyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase编号: 519989
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: N(c1c(CN(Cc2cscc2)C(CC)C)cccn1)C(=O)C(C)(C)C
• Canonical SMILES: CCC(N(Cc1cccnc1NC(=O)C(C)(C)C)Cc1cscc1)C
• InChI: InChI=1S/C20H29N3OS/c1-6-15(2)23(12-16-9-11-25-14-16)13-17-8-7-10-21-18(17)22-19(24)20(3,4)5/h7-11,14-15H,6,12-13H2,1-5H3,(H,21,22,24)
• InChIKey: JZWNOETWQWTHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}pyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC传统名: 2,2-dimethyl-N-(3-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}pyridin-2-yl)propanamide
• 别名: N-(3-{[sec-butyl(3-thienylmethyl)amino]methyl}pyridin-2-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• 摩尔折射率: 106.7325 cm^3
• 极化性: 40.65016 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 11.850857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6391218
• LogD (pH = 7.4): 4.4058356
• Log P: 5.129495

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.98