6-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 628072
• 分子式: C17H31N7
• 平均质量: 333.47494
• 单一同位素质量: 333.26409403
• SMILES: n1c(N2CCN(C3CCN(CC3)CC(C)C)CC2)cc(nc1N)N
• Canonical SMILES: CC(CN1CCC(CC1)N1CCN(CC1)c1cc(N)nc(n1)N)C
• InChI: InChI=1S/C17H31N7/c1-13(2)12-22-5-3-14(4-6-22)23-7-9-24(10-8-23)16-11-15(18)20-17(19)21-16/h11,13-14H,3-10,12H2,1-2H3,(H4,18,19,20,21)
• InChIKey: JPWTVXJWGFQFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-[4-(1-isobutylpiperidin-4-yl)piperazin-1-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.25164
• LogD (pH = 7.4): -1.1982551
• Log P: 1.4858574
• 摩尔折射率: 102.3701 cm^3
• 极化性: 37.48489 Å^3
• 极化表面积: 87.54 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: 2
• Log P: 1.75
• LOG S: -2.12
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4