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

• ChemBase编号: 550830
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2nc(no2)CCC)C)cn1)O
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)c1cnc(nc1O)c1csc(n1)C)C
• InChI: InChI=1S/C16H18N6O3S/c1-4-5-12-19-13(25-21-12)7-22(3)16(24)10-6-17-14(20-15(10)23)11-8-26-9(2)18-11/h6,8H,4-5,7H2,1-3H3,(H,17,20,23)
• InChIKey: PNCXWRAPCZMVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.580965
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1219406
• LogD (pH = 7.4): 3.1216662
• Log P: 3.1219442
• 摩尔折射率: 106.9847 cm^3
• 极化性: 35.78942 Å^3
• 极化表面积: 118.13 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: 8
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.39
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 6