2-cyclopropyl-4-hydroxy-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 612032
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(c(C(=O)NCc2sc(nc2C)CCC)cnc1C1CC1)O
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C16H20N4O2S/c1-3-4-13-19-9(2)12(23-13)8-18-15(21)11-7-17-14(10-5-6-10)20-16(11)22/h7,10H,3-6,8H2,1-2H3,(H,18,21)(H,17,20,22)
• InChIKey: WGSYJCSNAXKNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.888859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2404459
• LogD (pH = 7.4): 3.2415051
• Log P: 3.2416573
• 摩尔折射率: 88.8806 cm^3
• 极化性: 33.182327 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: 2.28
• LOG S: -3.57
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6