4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 480978
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1c(cc(nc1N)N1CCN(Cc2c(C)cccc2)CC1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H28N6/c1-16-6-2-3-7-17(16)15-24-10-12-26(13-11-24)19-14-18(22-20(21)23-19)25-8-4-5-9-25/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H2,21,22,23)
• InChIKey: XCAUTEBLVFNZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[4-(2-methylbenzyl)-1-piperazinyl]-6-(1-pyrrolidinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.026691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40530545
• LogD (pH = 7.4): 3.1078112
• Log P: 3.79541
• 摩尔折射率: 110.0978 cm^3
• 极化性: 39.94999 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.52
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4