N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 732136
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1(nc(cs1)CNC(=O)CCc1c(ncs1)C)N(C)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C13H18N4OS2/c1-9-11(20-8-15-9)4-5-12(18)14-6-10-7-19-13(16-10)17(2)3/h7-8H,4-6H2,1-3H3,(H,14,18)
• InChIKey: YAGFZXPICGBELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.8301735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6511829
• LogD (pH = 7.4): 1.6519208
• Log P: 1.6519302
• 摩尔折射率: 81.6242 cm^3
• 极化性: 30.690496 Å^3
• 极化表面积: 58.12 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: -0.13
• LOG S: -2.66
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6