4-[3-(1-methoxyethyl)phenyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 474544
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(cc(nc1N)c1cc(C(OC)C)ccc1)N1CCCC1
• Canonical SMILES: COC(c1cccc(c1)c1nc(N)nc(c1)N1CCCC1)C
• InChI: InChI=1S/C17H22N4O/c1-12(22-2)13-6-5-7-14(10-13)15-11-16(20-17(18)19-15)21-8-3-4-9-21/h5-7,10-12H,3-4,8-9H2,1-2H3,(H2,18,19,20)
• InChIKey: PBRFUMBQYBETTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxyethyl)phenyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(1-methoxyethyl)phenyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[3-(1-methoxyethyl)phenyl]-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.739887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0716755
• LogD (pH = 7.4): 3.2291737
• Log P: 3.3333218
• 摩尔折射率: 90.4019 cm^3
• 极化性: 34.623775 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.75
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4