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

• ChemBase编号: 708620
• 分子式: C13H23N5
• 平均质量: 249.35522
• 单一同位素质量: 249.19534576
• SMILES: n1c(c(cnc1N)CC)NCCN1CCCCC1
• Canonical SMILES: CCc1cnc(nc1NCCN1CCCCC1)N
• InChI: InChI=1S/C13H23N5/c1-2-11-10-16-13(14)17-12(11)15-6-9-18-7-4-3-5-8-18/h10H,2-9H2,1H3,(H3,14,15,16,17)
• InChIKey: AVBVILOAWMFYPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.584478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0013826
• LogD (pH = 7.4): 0.58276117
• Log P: 1.793832
• 摩尔折射率: 77.6793 cm^3
• 极化性: 28.106632 Å^3
• 极化表面积: 67.07 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: 2.76
• LOG S: -1.38
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5