2-{6-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 609036
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(N2C(c3c(OC)cccc3)CCC2)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCC1c1ccccc1OC
• InChI: InChI=1S/C18H24N4O/c1-13-20-14(9-10-19)12-18(21-13)22-11-5-7-16(22)15-6-3-4-8-17(15)23-2/h3-4,6,8,12,16H,5,7,9-11,19H2,1-2H3
• InChIKey: HWXFGPOPSUJDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49664372
• LogD (pH = 7.4): 0.69224626
• Log P: 2.8310578
• 摩尔折射率: 93.0264 cm^3
• 极化性: 35.31646 Å^3
• 极化表面积: 64.27 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.84
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5