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

• ChemBase编号: 399652
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: n1c(c(C(=O)NCCc2nc(cs2)c2ccccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O2S/c24-18(14-10-21-17(13-6-7-13)23-19(14)25)20-9-8-16-22-15(11-26-16)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,20,24)(H,21,23,25)
• InChIKey: YNIUCHUMTPTDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.898616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.991314
• LogD (pH = 7.4): 3.9912198
• Log P: 3.991354
• 摩尔折射率: 99.627 cm^3
• 极化性: 38.70405 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6