N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-6-methyl-2-propylpyrimidin-4-amine

• ChemBase编号: 793492
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: n1c(cc(nc1CCC)C)NCC12N(CCC2)CCC1
• Canonical SMILES: CCCc1nc(NCC23CCCN3CCC2)cc(n1)C
• InChI: InChI=1S/C16H26N4/c1-3-6-14-18-13(2)11-15(19-14)17-12-16-7-4-9-20(16)10-5-8-16/h11H,3-10,12H2,1-2H3,(H,17,18,19)
• InChIKey: OJQVSSPSERIDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-6-methyl-2-propylpyrimidin-4-amine
• IUPAC传统名: N-(hexahydropyrrolizin-7a-ylmethyl)-6-methyl-2-propylpyrimidin-4-amine
• 别名: 6-methyl-2-propyl-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.974592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8979213
• LogD (pH = 7.4): 0.3145599
• Log P: 2.624529
• 摩尔折射率: 84.3343 cm^3
• 极化性: 31.689287 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: 3.64
• LOG S: -3.3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5