4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 859300
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1c(nccc1C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H28N6/c21-20-22-9-6-18(25-20)16-7-10-26(11-8-16)14-15-12-23-19(24-13-15)17-4-2-1-3-5-17/h6,9,12-13,16-17H,1-5,7-8,10-11,14H2,(H2,21,22,25)
• InChIKey: DDILYKMLUIHCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.52417994
• LogD (pH = 7.4): 2.2527008
• Log P: 2.7541099
• 摩尔折射率: 104.79 cm^3
• 极化性: 39.491486 Å^3
• 极化表面积: 80.82 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.78
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 4