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

• ChemBase编号: 508234
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCNc1nccc(c1)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCNc1nccc(c1)C
• InChI: InChI=1S/C21H32N6/c1-4-5-19-15-21(26-17(3)25-19)27-12-7-18(8-13-27)22-10-11-24-20-14-16(2)6-9-23-20/h6,9,14-15,18,22H,4-5,7-8,10-13H2,1-3H3,(H,23,24)
• InChIKey: MWUHVXJJAMKURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-N'-(4-methylpyridin-2-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): -1.4474531
• LogD (pH = 7.4): 1.2566148
• Log P: 3.5234015
• 摩尔折射率: 113.5452 cm^3
• 极化性: 42.17696 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.42
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 8