2-tert-butyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 602627
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(c(C(=O)NCCCc2c(onc2C)C)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H24N4O3/c1-10-12(11(2)24-21-10)7-6-8-18-14(22)13-9-19-16(17(3,4)5)20-15(13)23/h9H,6-8H2,1-5H3,(H,18,22)(H,19,20,23)
• InChIKey: RZZPABLUTCTZTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.889566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5812345
• LogD (pH = 7.4): 3.5811548
• Log P: 3.5812922
• 摩尔折射率: 92.4704 cm^3
• 极化性: 33.952145 Å^3
• 极化表面积: 101.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.38
• 极化表面积: 101.14 Å^2