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

• ChemBase编号: 676160
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(c(cnc1N)CC)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1NCC(c1ccccc1)N1CCCCC1)N
• InChI: InChI=1S/C19H27N5/c1-2-15-13-22-19(20)23-18(15)21-14-17(16-9-5-3-6-10-16)24-11-7-4-8-12-24/h3,5-6,9-10,13,17H,2,4,7-8,11-12,14H2,1H3,(H3,20,21,22,23)
• InChIKey: UHDGZBCJDJAXSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.583647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46663848
• LogD (pH = 7.4): 2.0793645
• Log P: 3.578072
• 摩尔折射率: 101.9621 cm^3
• 极化性: 37.710632 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.17
• LOG S: -3.33
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6