N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 752148
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(N2CCOCC2)CNc2nc(c3cnccc3)ccn2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-15-4-5-19(27-15)18(25-9-11-26-12-10-25)14-23-20-22-8-6-17(24-20)16-3-2-7-21-13-16/h2-8,13,18H,9-12,14H2,1H3,(H,22,23,24)
• InChIKey: UHKGJVAEWKOMIX-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-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.759332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0420438
• LogD (pH = 7.4): 1.8326995
• Log P: 1.860895
• 摩尔折射率: 104.3864 cm^3
• 极化性: 40.49202 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: 1.66
• LOG S: -2.45
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6