6-ethyl-N4-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 590792
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: n1c(c(c(nc1N)CC)C)NCC12N(CCC2)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCC12CCCN2CCC1
• InChI: InChI=1S/C15H25N5/c1-3-12-11(2)13(19-14(16)18-12)17-10-15-6-4-8-20(15)9-5-7-15/h3-10H2,1-2H3,(H3,16,17,18,19)
• InChIKey: QKXBOTGVKKJRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-(hexahydropyrrolizin-7a-ylmethyl)-5-methylpyrimidine-2,4-diamine
• 别名: 6-ethyl-5-methyl-N~4~-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.804583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.80746
• LogD (pH = 7.4): -0.3150504
• Log P: 2.125934
• 摩尔折射率: 84.7965 cm^3
• 极化性: 30.983345 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -1.89
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4