5,6-dimethyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 619193
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(c(ncnc1C)NCc1ccc(CN2CCCC2)cc1)C
• Canonical SMILES: Cc1c(NCc2ccc(cc2)CN2CCCC2)ncnc1C
• InChI: InChI=1S/C18H24N4/c1-14-15(2)20-13-21-18(14)19-11-16-5-7-17(8-6-16)12-22-9-3-4-10-22/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: HLOSZDNFDGKEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[4-(pyrrolidin-1-ylmethyl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.223612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0420408
• LogD (pH = 7.4): 0.8483661
• Log P: 2.83343
• 摩尔折射率: 93.5586 cm^3
• 极化性: 34.65448 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: 2.97
• LOG S: -2.66
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5