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

• ChemBase编号: 475515
• 分子式: C16H14ClN5O2S
• 平均质量: 375.83266
• 单一同位素质量: 375.05567339
• SMILES: n1c(c(C(=O)NCCc2sc(c(n2)C)Cl)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C16H14ClN5O2S/c1-9-13(17)25-12(21-9)5-7-19-15(23)10-8-20-14(22-16(10)24)11-4-2-3-6-18-11/h2-4,6,8H,5,7H2,1H3,(H,19,23)(H,20,22,24)
• InChIKey: ILCFXPNXNHSQRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.622467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9951067
• LogD (pH = 7.4): 2.9949164
• Log P: 2.9951696
• 摩尔折射率: 104.2776 cm^3
• 极化性: 36.21362 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: 2.47
• LOG S: -4.05
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5