5-ethyl-N4-[4-(pyrrolidin-1-yl)butyl]pyrimidine-2,4-diamine

• ChemBase编号: 850278
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(c(cnc1N)CC)NCCCCN1CCCC1
• Canonical SMILES: CCc1cnc(nc1NCCCCN1CCCC1)N
• InChI: InChI=1S/C14H25N5/c1-2-12-11-17-14(15)18-13(12)16-7-3-4-8-19-9-5-6-10-19/h11H,2-10H2,1H3,(H3,15,16,17,18)
• InChIKey: LRLZCUCGOOPSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[4-(pyrrolidin-1-yl)butyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[4-(pyrrolidin-1-yl)butyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-(4-pyrrolidin-1-ylbutyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.586163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7887228
• LogD (pH = 7.4): -0.82497305
• Log P: 1.9265857
• 摩尔折射率: 82.5883 cm^3
• 极化性: 29.948635 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -1.91
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7