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

• ChemBase编号: 373099
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: n1c(c(C(=O)NCCc2nc(sc2)c2nccnc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H16N6O2S/c24-15(12-7-21-14(10-1-2-10)23-16(12)25)20-4-3-11-9-26-17(22-11)13-8-18-5-6-19-13/h5-10H,1-4H2,(H,20,24)(H,21,23,25)
• InChIKey: PTTZLLTYJLAQNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.898649
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9109284
• LogD (pH = 7.4): 1.9107991
• Log P: 1.9109329
• 摩尔折射率: 105.4294 cm^3
• 极化性: 36.33031 Å^3
• 极化表面积: 113.78 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: 7
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.87
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 6