3-{methyl[(3-methylthiophen-2-yl)methyl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 511141
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(c(ccs1)C)CN(CCC(=O)Nc1cnccc1)C
• Canonical SMILES: CN(Cc1sccc1C)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C15H19N3OS/c1-12-6-9-20-14(12)11-18(2)8-5-15(19)17-13-4-3-7-16-10-13/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,17,19)
• InChIKey: JMAYEHTUVCKWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(3-methylthiophen-2-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{methyl[(3-methylthiophen-2-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-{methyl[(3-methyl-2-thienyl)methyl]amino}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99327606
• LogD (pH = 7.4): 0.5913308
• Log P: 2.2725708
• 摩尔折射率: 83.4362 cm^3
• 极化性: 31.361998 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.68
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6