4-hydroxy-2-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 644954
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: c1(nc(cs1)CNC(=O)c1c(nc(nc1)C)O)N1CCOCC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C14H17N5O3S/c1-9-15-7-11(13(21)17-9)12(20)16-6-10-8-23-14(18-10)19-2-4-22-5-3-19/h7-8H,2-6H2,1H3,(H,16,20)(H,15,17,21)
• InChIKey: DJBFCEDTZMESSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.93618
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6312989
• LogD (pH = 7.4): 1.6315374
• Log P: 1.6316646
• 摩尔折射率: 85.8914 cm^3
• 极化性: 31.584372 Å^3
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.14
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 4