2-tert-butyl-4-hydroxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 768494
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C(C)(C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H21N5O3/c1-19(2,3)18-21-10-14(16(25)22-18)17(26)24(4)11-13-9-15(23-27-13)12-5-7-20-8-6-12/h5-10H,11H2,1-4H3,(H,21,22,25)
• InChIKey: ZINJJPZIKNOJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.879181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.446183
• LogD (pH = 7.4): 3.4508133
• Log P: 3.4510152
• 摩尔折射率: 100.7547 cm^3
• 极化性: 38.597546 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.97
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5