4-hydroxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 528117
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12nc(sc1CCCC2NC(=O)c1c(nc(nc1)c1ncccc1)O)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C18H17N5O2S/c1-10-21-15-12(6-4-7-14(15)26-10)22-17(24)11-9-20-16(23-18(11)25)13-5-2-3-8-19-13/h2-3,5,8-9,12H,4,6-7H2,1H3,(H,22,24)(H,20,23,25)
• InChIKey: VGITXYPYIZIJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.613379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4566483
• LogD (pH = 7.4): 3.4591036
• Log P: 3.4593966
• 摩尔折射率: 107.8085 cm^3
• 极化性: 37.09719 Å^3
• 极化表面积: 100.89 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: 2
• Log P: 1.9
• LOG S: -3.5
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 3