N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 416133
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(c(C(=O)NCCCc2c(onc2C)C)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H22N4O3/c1-12-6-4-7-15(10-12)18-22-11-17(20(26)23-18)19(25)21-9-5-8-16-13(2)24-27-14(16)3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: FHUXXXVQOLWOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.148835
• LogD (pH = 7.4): 4.1487217
• Log P: 4.148893
• 摩尔折射率: 114.5959 cm^3
• 极化性: 38.66022 Å^3
• 极化表面积: 101.14 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: 3.16
• LOG S: -4.57
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 6