3,3-dimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohexan-1-amine

• ChemBase编号: 555138
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(N2CCN(CC2)CCNC2CC(CCC2)(C)C)ncccn1
• Canonical SMILES: CC1(C)CCCC(C1)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H31N5/c1-18(2)6-3-5-16(15-18)19-9-10-22-11-13-23(14-12-22)17-20-7-4-8-21-17/h4,7-8,16,19H,3,5-6,9-15H2,1-2H3
• InChIKey: BWCHSVAKGWAZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohexan-1-amine
• IUPAC传统名: 3,3-dimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohexan-1-amine
• 别名: (3,3-dimethylcyclohexyl)[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6059766
• LogD (pH = 7.4): -0.108446576
• Log P: 2.7056181
• 摩尔折射率: 95.9093 cm^3
• 极化性: 37.06327 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 2.67
• LOG S: -2.79
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5