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

• ChemBase编号: 549213
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n1c(c(C(=O)NCCc2nc(sc2)c2cnccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C18H17N5O2S/c24-16(14-9-21-15(11-3-4-11)23-17(14)25)20-7-5-13-10-26-18(22-13)12-2-1-6-19-8-12/h1-2,6,8-11H,3-5,7H2,(H,20,24)(H,21,23,25)
• InChIKey: PGBGBDXZXBLRAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.37

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.89865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.745434
• LogD (pH = 7.4): 2.7572963
• Log P: 2.757587
• 摩尔折射率: 107.9583 cm^3
• 极化性: 37.17493 Å^3
• 极化表面积: 100.89 Å^2