3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide

• ChemBase编号: 769447
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1c(nccc1c1ccccc1)CCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-14-17(25-13-22-14)7-8-19(24)21-12-10-18-20-11-9-16(23-18)15-5-3-2-4-6-15/h2-6,9,11,13H,7-8,10,12H2,1H3,(H,21,24)
• InChIKey: RTEMASFROZANRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.269974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9119885
• LogD (pH = 7.4): 2.9124122
• Log P: 2.9124177
• 摩尔折射率: 98.6747 cm^3
• 极化性: 39.027397 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.22
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7