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

• ChemBase编号: 729240
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: N1(C(CN(Cc2cnc(nc2)C2CCCCC2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H34N4/c1-4-19-15-23(10-11-24(19)16(2)3)14-17-12-21-20(22-13-17)18-8-6-5-7-9-18/h12-13,16,18-19H,4-11,14-15H2,1-3H3
• InChIKey: LBXZYAGHIIKTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]pyrimidine
• 别名: 2-cyclohexyl-5-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66863716
• LogD (pH = 7.4): 2.3118598
• Log P: 3.9539423
• 摩尔折射率: 101.2519 cm^3
• 极化性: 39.54154 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5