5-ethyl-4-(3-phenylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 457028
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(nc(ncc1CC)N)N1CC(NCC1)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1N1CCNC(C1)c1ccccc1)N
• InChI: InChI=1S/C16H21N5/c1-2-12-10-19-16(17)20-15(12)21-9-8-18-14(11-21)13-6-4-3-5-7-13/h3-7,10,14,18H,2,8-9,11H2,1H3,(H2,17,19,20)
• InChIKey: CXEPNUJECLFIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-(3-phenylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-(3-phenylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 5-ethyl-4-(3-phenylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.558548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1649095
• LogD (pH = 7.4): 1.55507
• Log P: 2.8083987
• 摩尔折射率: 86.7912 cm^3
• 极化性: 32.177628 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.06
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3