5-ethyl-N,2-dimethyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 575337
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(nc(ncc1CC)C)N(CC1CN(CC1)C(C)C)C
• Canonical SMILES: CCc1cnc(nc1N(CC1CCN(C1)C(C)C)C)C
• InChI: InChI=1S/C16H28N4/c1-6-15-9-17-13(4)18-16(15)19(5)10-14-7-8-20(11-14)12(2)3/h9,12,14H,6-8,10-11H2,1-5H3
• InChIKey: VWXFDTIFQXBQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• 别名: 5-ethyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9680012
• LogD (pH = 7.4): 0.9411659
• Log P: 3.1513526
• 摩尔折射率: 86.4677 cm^3
• 极化性: 32.423084 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.91
• LOG S: -2.69
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5