N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 578279
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(sc2c1cccc2)CCNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-11-13(12(2)21-18(24)20-11)7-8-16(23)19-10-9-17-22-14-5-3-4-6-15(14)25-17/h3-6H,7-10H2,1-2H3,(H,19,23)(H,20,21,24)
• InChIKey: MBMOITVDVMQDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.357406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3615186
• LogD (pH = 7.4): 2.3616233
• Log P: 2.3616252
• 摩尔折射率: 96.1694 cm^3
• 极化性: 37.984413 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.61
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6