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

• ChemBase编号: 862408
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n1c(c(C(=O)NCc2nc3c(s2)CCCC3)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H17N5O2S/c24-17(21-10-15-22-13-5-1-2-6-14(13)26-15)12-9-20-16(23-18(12)25)11-4-3-7-19-8-11/h3-4,7-9H,1-2,5-6,10H2,(H,21,24)(H,20,23,25)
• InChIKey: FSFFKLGCWUECMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.738857
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1153915
• LogD (pH = 7.4): 3.1234868
• Log P: 3.1237879
• 摩尔折射率: 108.3905 cm^3
• 极化性: 37.09108 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.38
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4