N,2,6-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 399450
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1nc(nc(c1)C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1cc(C)nc(n1)C)C)C
• InChI: InChI=1S/C15H21N5O2/c1-9(2)6-14-18-13(19-22-14)8-20(5)15(21)12-7-10(3)16-11(4)17-12/h7,9H,6,8H2,1-5H3
• InChIKey: BPFIZSJFVIXYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-4-carboxamide
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2,6-trimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9980572
• LogD (pH = 7.4): 1.9981587
• Log P: 1.99816
• 摩尔折射率: 83.3946 cm^3
• 极化性: 30.639437 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.11
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5