N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 757663
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(N2CCOCC2)CNc2nc(c3ncccc3)ccn2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-15-5-6-19(27-15)18(25-10-12-26-13-11-25)14-23-20-22-9-7-17(24-20)16-4-2-3-8-21-16/h2-9,18H,10-14H2,1H3,(H,22,23,24)
• InChIKey: XBJKHVORKJTEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.638112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4553653
• LogD (pH = 7.4): 2.2192996
• Log P: 2.2467453
• 摩尔折射率: 104.0144 cm^3
• 极化性: 40.496994 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.45
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6