N,5,6-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 601730
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(nc(c(c1N(Cc1n(ccn1)C)C)C)C)N1CCCC1
• Canonical SMILES: CN(c1nc(nc(c1C)C)N1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C16H24N6/c1-12-13(2)18-16(22-8-5-6-9-22)19-15(12)21(4)11-14-17-7-10-20(14)3/h7,10H,5-6,8-9,11H2,1-4H3
• InChIKey: IELJDMRKLMWGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N,5,6-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N,5,6-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3610894
• LogD (pH = 7.4): 2.1948128
• Log P: 2.4925013
• 摩尔折射率: 90.8038 cm^3
• 极化性: 32.830585 Å^3
• 极化表面积: 50.08 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: 2.69
• LOG S: -3.69
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4