N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 502237
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: n1c(cc(nc1C)C(C)C)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C15H26N4/c1-5-19-8-6-7-13(19)10-16-15-9-14(11(2)3)17-12(4)18-15/h9,11,13H,5-8,10H2,1-4H3,(H,16,17,18)
• InChIKey: GZPLUOMTGHNIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-6-isopropyl-2-methylpyrimidin-4-amine
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-6-isopropyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2308067
• LogD (pH = 7.4): 1.293635
• Log P: 2.9105053
• 摩尔折射率: 81.6258 cm^3
• 极化性: 30.577478 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.36
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5