N2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase编号: 430329
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(N2CCC(CC2)NCCNc2c(cncc2)C)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCNc1ccncc1C
• InChI: InChI=1S/C19H28N6/c1-14-13-20-7-4-18(14)22-9-8-21-17-5-10-25(11-6-17)19-23-15(2)12-16(3)24-19/h4,7,12-13,17,21H,5-6,8-11H2,1-3H3,(H,20,22)
• InChIKey: OIYMUPNQAWMIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N'-(3-methylpyridin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9753397
• LogD (pH = 7.4): -1.7941729
• Log P: 1.3133118
• 摩尔折射率: 103.6034 cm^3
• 极化性: 38.491665 Å^3
• 极化表面积: 65.97 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: 3.16
• LOG S: -3.37
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6