5-ethyl-4-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 425243
• 分子式: C17H30N6
• 平均质量: 318.4603
• 单一同位素质量: 318.25319499
• SMILES: n1c(N2CCN(CC3CN(CCC3)C)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)CC1CCCN(C1)C)N
• InChI: InChI=1S/C17H30N6/c1-3-15-11-19-17(18)20-16(15)23-9-7-22(8-10-23)13-14-5-4-6-21(2)12-14/h11,14H,3-10,12-13H2,1-2H3,(H2,18,19,20)
• InChIKey: PWMJTODRAJBQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 5-ethyl-4-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.559374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6391907
• LogD (pH = 7.4): -0.3632173
• Log P: 1.9361701
• 摩尔折射率: 97.9734 cm^3
• 极化性: 36.27195 Å^3
• 极化表面积: 61.52 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: 1.99
• LOG S: -1.94
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4