{2-methyl-6-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidin-4-yl}methanamine

• ChemBase编号: 828113
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(nc(nc(c1)CN)C)N1C(CCc2ccccc2)CCC1
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCCC1CCc1ccccc1
• InChI: InChI=1S/C18H24N4/c1-14-20-16(13-19)12-18(21-14)22-11-5-8-17(22)10-9-15-6-3-2-4-7-15/h2-4,6-7,12,17H,5,8-11,13,19H2,1H3
• InChIKey: RDJLWJGNCGGCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-methyl-6-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidin-4-yl}methanamine
• IUPAC传统名: {2-methyl-6-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidin-4-yl}methanamine
• 别名: ({2-methyl-6-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidin-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75358266
• LogD (pH = 7.4): 2.4365058
• Log P: 3.5309002
• 摩尔折射率: 91.2198 cm^3
• 极化性: 34.659645 Å^3
• 极化表面积: 55.04 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: 2.3
• LOG S: -2.32
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5