2-(2-methyl-1,3-thiazol-4-yl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 620298
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)c1c(nc(c2nc(sc2)C)nc1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H17N5O2S/c1-11-21-14(10-26-11)16-20-9-12(17(24)22-16)18(25)23-8-4-6-15(23)13-5-2-3-7-19-13/h2-3,5,7,9-10,15H,4,6,8H2,1H3,(H,20,22,24)
• InChIKey: JMQCYIHGNKGWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.576742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0097427
• LogD (pH = 7.4): 3.023627
• Log P: 3.0240946
• 摩尔折射率: 107.7965 cm^3
• 极化性: 37.185402 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.83
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3