4-(4-{[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 638623
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1c(N2CCC(NCC(c3ccc(cc3)C)N(C)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1ccc(cc1)C(N(C)C)CNC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H32N6/c1-15-5-7-17(8-6-15)19(26(3)4)14-23-18-9-11-27(12-10-18)20-13-16(2)24-21(22)25-20/h5-8,13,18-19,23H,9-12,14H2,1-4H3,(H2,22,24,25)
• InChIKey: OPBIJFRGRMADHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: N~2~-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-N~1~,N~1~-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2473617
• LogD (pH = 7.4): -0.3738765
• Log P: 2.6935313
• 摩尔折射率: 114.2018 cm^3
• 极化性: 42.844246 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.41
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6