5,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 528450
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(c(ncnc1C)NCCN1CC(CC1)c1ccccc1)C
• Canonical SMILES: Cc1ncnc(c1C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H24N4/c1-14-15(2)20-13-21-18(14)19-9-11-22-10-8-17(12-22)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3,(H,19,20,21)
• InChIKey: ASQSCOJTYGRRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78821474
• LogD (pH = 7.4): 1.1652077
• Log P: 2.6849813
• 摩尔折射率: 92.989 cm^3
• 极化性: 34.58244 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: 3.35
• LOG S: -2.61
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5