6-(4-methylpiperazin-1-yl)-N4-(4-phenylbutan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 624769
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)NC(CCc1ccccc1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(NC(CCc2ccccc2)C)nc(n1)N
• InChI: InChI=1S/C19H28N6/c1-15(8-9-16-6-4-3-5-7-16)21-17-14-18(23-19(20)22-17)25-12-10-24(2)11-13-25/h3-7,14-15H,8-13H2,1-2H3,(H3,20,21,22,23)
• InChIKey: NPXTYYXWIJCNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylpiperazin-1-yl)-N4-(4-phenylbutan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(4-methylpiperazin-1-yl)-N4-(4-phenylbutan-2-yl)pyrimidine-2,4-diamine
• 别名: N~4~-(1-methyl-3-phenylpropyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.048439
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37503526
• LogD (pH = 7.4): 3.0094078
• Log P: 3.3907301
• 摩尔折射率: 107.0556 cm^3
• 极化性: 38.84234 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.43
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6