N,4-dimethyl-2-(piperidin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 818896
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1c(nc(nc1)N1CCCCC1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N1CCCCC1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)16-21-15(22-26-16)11-23(4)17(25)14-10-19-18(20-13(14)3)24-8-6-5-7-9-24/h10,12H,5-9,11H2,1-4H3
• InChIKey: DSZSAUQTKDNMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(piperidin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-2-(piperidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-2-(1-piperidinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4833956
• LogD (pH = 7.4): 2.4842067
• Log P: 2.484217
• 摩尔折射率: 101.0837 cm^3
• 极化性: 36.644814 Å^3
• 极化表面积: 88.25 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: 1.86
• LOG S: -3.4
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5