ethyl 6-methyl-2-({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)pyrimidine-4-carboxylate

• ChemBase编号: 548174
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1c(onc1CNc1nc(C(=O)OCC)cc(n1)C)C(C)C
• Canonical SMILES: CCOC(=O)c1nc(NCc2noc(n2)C(C)C)nc(c1)C
• InChI: InChI=1S/C14H19N5O3/c1-5-21-13(20)10-6-9(4)16-14(17-10)15-7-11-18-12(8(2)3)22-19-11/h6,8H,5,7H2,1-4H3,(H,15,16,17)
• InChIKey: KGZPYPQTUAATMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-2-({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)pyrimidine-4-carboxylate
• IUPAC传统名: ethyl 2-{[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]amino}-6-methylpyrimidine-4-carboxylate
• 别名: ethyl 2-{[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]amino}-6-methyl-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.771251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1860173
• LogD (pH = 7.4): 2.1866233
• Log P: 2.1866329
• 摩尔折射率: 82.237 cm^3
• 极化性: 29.806597 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.44
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7