2-ethyl-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-6-methylpyrimidin-4-amine

• ChemBase编号: 656239
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: n1c(cc(nc1CC)C)NCCC12N(CCC1)CCC2
• Canonical SMILES: CCc1nc(NCCC23CCCN3CCC2)cc(n1)C
• InChI: InChI=1S/C16H26N4/c1-3-14-18-13(2)12-15(19-14)17-9-8-16-6-4-10-20(16)11-5-7-16/h12H,3-11H2,1-2H3,(H,17,18,19)
• InChIKey: IDKAFSSBXYTMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-6-methylpyrimidin-4-amine
• IUPAC传统名: 2-ethyl-N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-6-methylpyrimidin-4-amine
• 别名: 2-ethyl-6-methyl-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6490397
• LogD (pH = 7.4): -0.7146042
• Log P: 2.2773452
• 摩尔折射率: 84.5987 cm^3
• 极化性: 31.689411 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.07
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5