5-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 489607
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(CC(CNc2ncc(cn2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1)NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C17H22N4/c1-2-14-10-18-17(19-11-14)20-12-15-8-9-21(13-15)16-6-4-3-5-7-16/h3-7,10-11,15H,2,8-9,12-13H2,1H3,(H,18,19,20)
• InChIKey: NCVRKTCEIQMWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.348528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9810078
• LogD (pH = 7.4): 3.1324975
• Log P: 3.1348047
• 摩尔折射率: 88.5721 cm^3
• 极化性: 32.505966 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: 3.13
• LOG S: -3.93
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5