5-ethyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 718881
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(ncc(cn1)CC)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: CCc1cnc(nc1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C17H22N4/c1-2-14-11-18-17(19-12-14)20-13-15-6-5-7-16(10-15)21-8-3-4-9-21/h5-7,10-12H,2-4,8-9,13H2,1H3,(H,18,19,20)
• InChIKey: JOGNUBQFZMLVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidin-2-amine
• 别名: 5-ethyl-N-(3-pyrrolidin-1-ylbenzyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.207278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3023312
• LogD (pH = 7.4): 3.3962703
• Log P: 3.397604
• 摩尔折射率: 89.0865 cm^3
• 极化性: 32.500877 Å^3
• 极化表面积: 41.05 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: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.98
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5