2-cyclohexyl-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 501015
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(noc1C)CN1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-15-22-18(23-26-15)14-25-9-7-24(8-10-25)13-16-11-20-19(21-12-16)17-5-3-2-4-6-17/h11-12,17H,2-10,13-14H2,1H3
• InChIKey: YVDKNEUFGMMTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4266263
• LogD (pH = 7.4): 2.461253
• Log P: 2.51957
• 摩尔折射率: 102.3218 cm^3
• 极化性: 38.62201 Å^3
• 极化表面积: 71.18 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: 7
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.43
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5