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

• ChemBase编号: 626166
• 分子式: C15H13N5O2S
• 平均质量: 327.36102
• 单一同位素质量: 327.07899568
• SMILES: n1c(c(C(=O)NCCc2ncsc2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCc1cscn1
• InChI: InChI=1S/C15H13N5O2S/c21-14(17-6-4-10-8-23-9-19-10)11-7-18-13(20-15(11)22)12-3-1-2-5-16-12/h1-3,5,7-9H,4,6H2,(H,17,21)(H,18,20,22)
• InChIKey: FZICLFPLZZCGKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.622498
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1912718
• LogD (pH = 7.4): 2.1913795
• Log P: 2.1916366
• 摩尔折射率: 95.8722 cm^3
• 极化性: 32.4733 Å^3
• 极化表面积: 100.89 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: 2
• Log P: 0.45
• LOG S: -1.97
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5