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

• ChemBase编号: 395727
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCc2nc[nH]c2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H14N6O2S/c1-8-19-11(6-23-8)12-17-5-10(14(22)20-12)13(21)16-3-2-9-4-15-7-18-9/h4-7H,2-3H2,1H3,(H,15,18)(H,16,21)(H,17,20,22)
• InChIKey: IOWGHEBWZFZQNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.59364
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6037604
• LogD (pH = 7.4): 1.422475
• Log P: 1.4774806
• 摩尔折射率: 95.4246 cm^3
• 极化性: 31.998648 Å^3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.76
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5