4-amino-2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 401334
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1c(N2CCN(CCC3=C(CCCC3(C)C)C)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C20H30N6/c1-15-5-4-7-20(2,3)17(15)6-8-25-9-11-26(12-10-25)19-23-14-16(13-21)18(22)24-19/h14H,4-12H2,1-3H3,(H2,22,23,24)
• InChIKey: SMEIKIOQLNLFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6046084
• LogD (pH = 7.4): 2.3786447
• Log P: 3.2110589
• 摩尔折射率: 108.4612 cm^3
• 极化性: 40.100838 Å^3
• 极化表面积: 82.07 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: 1
• Log P: 3.59
• LOG S: -4.11
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 4