3-(2-amino-1,3-thiazol-4-yl)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]propanamide

• ChemBase编号: 652091
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c(scc1CCC(=O)NC(c1cc(c(cc1)C)C)c1cnccc1)N
• Canonical SMILES: O=C(NC(c1ccc(c(c1)C)C)c1cccnc1)CCc1csc(n1)N
• InChI: InChI=1S/C20H22N4OS/c1-13-5-6-15(10-14(13)2)19(16-4-3-9-22-11-16)24-18(25)8-7-17-12-26-20(21)23-17/h3-6,9-12,19H,7-8H2,1-2H3,(H2,21,23)(H,24,25)
• InChIKey: DLLZHSFHINZPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.966112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.052976
• LogD (pH = 7.4): 3.1764975
• Log P: 3.1782126
• 摩尔折射率: 104.4647 cm^3
• 极化性: 39.61642 Å^3
• 极化表面积: 80.9 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: 2
• Log P: 2.2
• LOG S: -2.45
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6