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

• ChemBase编号: 701674
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCSCCC)cn1)O
• Canonical SMILES: CCCSCCNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C14H18N4O2S2/c1-3-5-21-6-4-15-13(19)10-7-16-12(18-14(10)20)11-8-22-9(2)17-11/h7-8H,3-6H2,1-2H3,(H,15,19)(H,16,18,20)
• InChIKey: QCPQPTYJYXPTKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.593547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0615466
• LogD (pH = 7.4): 3.06128
• Log P: 3.06155
• 摩尔折射率: 100.1277 cm^3
• 极化性: 34.13358 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.47
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7