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

• ChemBase编号: 388382
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCNc1c(cncc1)C
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCC(CC1)NCCNc1ccncc1C
• InChI: InChI=1S/C20H30N6/c1-4-17-13-20(25-16(3)24-17)26-11-6-18(7-12-26)22-9-10-23-19-5-8-21-14-15(19)2/h5,8,13-14,18,22H,4,6-7,9-12H2,1-3H3,(H,21,23)
• InChIKey: HHFDGVKAGGJRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: N-[1-(6-ethyl-2-methylpyrimidin-4-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): -3.158662
• LogD (pH = 7.4): -0.76967007
• Log P: 2.476787
• 摩尔折射率: 108.6307 cm^3
• 极化性: 40.331135 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.88
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7