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

• ChemBase编号: 704171
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(nc(ccn1)C)N(CC1CN(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCC(C1)CN(c1nccc(n1)C)C)C
• InChI: InChI=1S/C14H24N4/c1-11(2)18-8-6-13(10-18)9-17(4)14-15-7-5-12(3)16-14/h5,7,11,13H,6,8-10H2,1-4H3
• InChIKey: OUNAHKMRZFRKQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5613546
• LogD (pH = 7.4): -0.23388693
• Log P: 1.8257134
• 摩尔折射率: 76.4251 cm^3
• 极化性: 28.816305 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.43
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4