4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 632662
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCC2OCCC2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCC1CCCO1
• InChI: InChI=1S/C14H16N4O3S/c1-8-17-11(7-22-8)12-15-6-10(14(20)18-12)13(19)16-5-9-3-2-4-21-9/h6-7,9H,2-5H2,1H3,(H,16,19)(H,15,18,20)
• InChIKey: LKCXCHKBUXBRFV-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-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.591585
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9042529
• LogD (pH = 7.4): 1.9039853
• Log P: 1.9042562
• 摩尔折射率: 91.9347 cm^3
• 极化性: 31.08607 Å^3
• 极化表面积: 97.23 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: 0.19
• LOG S: -3.01
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 4