N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 846781
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: C(=O)(c1c(nc(nc1)c1cc(ccc1)C)O)N(C1CC1)Cc1nccs1
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C19H18N4O2S/c1-12-3-2-4-13(9-12)17-21-10-15(18(24)22-17)19(25)23(14-5-6-14)11-16-20-7-8-26-16/h2-4,7-10,14H,5-6,11H2,1H3,(H,21,22,24)
• InChIKey: FDDJRYRXHIEQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.773734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0556254
• LogD (pH = 7.4): 4.0556455
• Log P: 4.055826
• 摩尔折射率: 110.7 cm^3
• 极化性: 38.044518 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.91
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5