4-(4-methylpiperazin-1-yl)-6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 418482
• 分子式: C20H35N7
• 平均质量: 373.5388
• 单一同位素质量: 373.29539416
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H35N7/c1-24-10-12-26(13-11-24)18-14-19(23-20(21)22-18)27-9-5-6-17(16-27)15-25-7-3-2-4-8-25/h14,17H,2-13,15-16H2,1H3,(H2,21,22,23)
• InChIKey: AIBUYZMULAEJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-(4-methyl-1-piperazinyl)-6-[3-(1-piperidinylmethyl)-1-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.026222
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5992935
• LogD (pH = 7.4): -0.069619946
• Log P: 2.5310476
• 摩尔折射率: 115.2153 cm^3
• 极化性: 42.280212 Å^3
• 极化表面积: 64.76 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: 2.55
• LOG S: -3.09
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 4