4-methyl-2-(propan-2-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 688366
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H19N5OS2/c1-10(2)16-21-11(3)13(25-16)15(23)20-8-5-12-9-24-17(22-12)14-18-6-4-7-19-14/h4,6-7,9-10H,5,8H2,1-3H3,(H,20,23)
• InChIKey: ZPGAYQUWMNCXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8678055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.817694
• LogD (pH = 7.4): 2.8177514
• Log P: 2.8177524
• 摩尔折射率: 119.2982 cm^3
• 极化性: 37.117836 Å^3
• 极化表面积: 80.66 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: 1
• Log P: 1.94
• LOG S: -3.58
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6