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

• ChemBase编号: 677415
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: n1c(c(C(=O)NCc2sc(nc2)c2cc(OC)ccc2)cnc1C1CC1)O
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C19H18N4O3S/c1-26-13-4-2-3-12(7-13)19-22-9-14(27-19)8-21-17(24)15-10-20-16(11-5-6-11)23-18(15)25/h2-4,7,9-11H,5-6,8H2,1H3,(H,21,24)(H,20,23,25)
• InChIKey: SZQAESZLSXJRAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.887175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.618762
• LogD (pH = 7.4): 3.618836
• Log P: 3.6189756
• 摩尔折射率: 112.1853 cm^3
• 极化性: 38.745895 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.6
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6