4-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 858012
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: N1(C(CN(Cc2nc(ncc2)C(C)C)CC1)C)C(C)C
• Canonical SMILES: CC(N1CCN(CC1C)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C16H28N4/c1-12(2)16-17-7-6-15(18-16)11-19-8-9-20(13(3)4)14(5)10-19/h6-7,12-14H,8-11H2,1-5H3
• InChIKey: FBRNKLMOMFJXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]pyrimidine
• 别名: 2-isopropyl-4-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23324561
• LogD (pH = 7.4): 1.5147009
• Log P: 2.8295605
• 摩尔折射率: 84.2049 cm^3
• 极化性: 32.897243 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -0.98
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4