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

• ChemBase编号: 739494
• 分子式: C16H15N5O2S2
• 平均质量: 373.4526
• 单一同位素质量: 373.06671675
• SMILES: n1c(c(C(=O)NCc2nc(sc2)CSC)cnc1c1ncccc1)O
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C16H15N5O2S2/c1-24-9-13-20-10(8-25-13)6-19-15(22)11-7-18-14(21-16(11)23)12-4-2-3-5-17-12/h2-5,7-8H,6,9H2,1H3,(H,19,22)(H,18,21,23)
• InChIKey: XAGVTMQZHXDEER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.611898
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7903614
• LogD (pH = 7.4): 2.7901878
• Log P: 2.7904475
• 摩尔折射率: 108.0937 cm^3
• 极化性: 37.37254 Å^3
• 极化表面积: 100.89 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: 1.83
• LOG S: -3.49
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6