4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 566772
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(cc(nc1N)c1ccc(C(N2CCOCC2)C)cc1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)c1ccc(cc1)C(N1CCOCC1)C)N1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-15(24-10-12-26-13-11-24)16-4-6-17(7-5-16)18-14-19(23-20(21)22-18)25-8-2-3-9-25/h4-7,14-15H,2-3,8-13H2,1H3,(H2,21,22,23)
• InChIKey: SFOBXEXECZAKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[4-(1-morpholin-4-ylethyl)phenyl]-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.741398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09208905
• LogD (pH = 7.4): 2.7635672
• Log P: 3.1804414
• 摩尔折射率: 106.452 cm^3
• 极化性: 40.948322 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.47
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4