6-(aminomethyl)-N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 861724
• 分子式: C19H26ClN5
• 平均质量: 359.89624
• 单一同位素质量: 359.18767354
• SMILES: n1c(cc(nc1C)CN)NCC(N1CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: NCc1cc(NCC(c2ccc(cc2)Cl)N2CCCCC2)nc(n1)C
• InChI: InChI=1S/C19H26ClN5/c1-14-23-17(12-21)11-19(24-14)22-13-18(25-9-3-2-4-10-25)15-5-7-16(20)8-6-15/h5-8,11,18H,2-4,9-10,12-13,21H2,1H3,(H,22,23,24)
• InChIKey: STHJXIPMCQCBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-2-methylpyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.450703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9504149
• LogD (pH = 7.4): 1.4795345
• Log P: 3.175865
• 摩尔折射率: 105.0539 cm^3
• 极化性: 39.944115 Å^3
• 极化表面积: 67.07 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: 3.61
• LOG S: -2.67
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6