N-[2-(4-phenylpyrimidin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 401218
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-2-6-18-23-16(13-25-18)19(24)21-12-10-17-20-11-9-15(22-17)14-7-4-3-5-8-14/h3-5,7-9,11,13H,2,6,10,12H2,1H3,(H,21,24)
• InChIKey: SNTRRDUUHWEBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6124115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7355032
• LogD (pH = 7.4): 3.735554
• Log P: 3.7355547
• 摩尔折射率: 98.7893 cm^3
• 极化性: 38.82588 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: 2.76
• LOG S: -4.13
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7