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

• ChemBase编号: 467013
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCC2(COC)CCCC2)cn1)O
• Canonical SMILES: COCC1(CCCC1)CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C17H22N4O3S/c1-11-20-13(8-25-11)14-18-7-12(16(23)21-14)15(22)19-9-17(10-24-2)5-3-4-6-17/h7-8H,3-6,9-10H2,1-2H3,(H,19,22)(H,18,21,23)
• InChIKey: OQFCULVXFQWOMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.593749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9278665
• LogD (pH = 7.4): 2.9276001
• Log P: 2.92787
• 摩尔折射率: 105.748 cm^3
• 极化性: 36.573982 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.28
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6