N2-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 426446
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: n1c(nccc1NC)NCCC12N(CCC1)CCC2
• Canonical SMILES: CNc1ccnc(n1)NCCC12CCCN2CCC1
• InChI: InChI=1S/C14H23N5/c1-15-12-4-8-16-13(18-12)17-9-7-14-5-2-10-19(14)11-3-6-14/h4,8H,2-3,5-7,9-11H2,1H3,(H2,15,16,17,18)
• InChIKey: FKVPONRRNWYIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[2-(hexahydropyrrolizin-7a-yl)ethyl]-N4-methylpyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.026932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5472043
• LogD (pH = 7.4): -1.7438784
• Log P: 1.1422702
• 摩尔折射率: 80.8957 cm^3
• 极化性: 29.29701 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 2.65
• LOG S: -2.36
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5