2,4,5-trimethyl-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 831998
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(noc1C1CCN(c2c(c(nc(n2)C)C)C)CC1)C(C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC(CC1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C17H25N5O/c1-10(2)15-20-17(23-21-15)14-6-8-22(9-7-14)16-11(3)12(4)18-13(5)19-16/h10,14H,6-9H2,1-5H3
• InChIKey: HUGHKXZAIBSPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2,5,6-trimethylpyrimidine
• 别名: 4-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2,5,6-trimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7657049
• LogD (pH = 7.4): 3.9394841
• Log P: 4.0331
• 摩尔折射率: 92.4003 cm^3
• 极化性: 33.531506 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.86
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3