N-(2,3-dihydro-1H-inden-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 754098
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(cc(ncn1)NC1c2c(CC1)cccc2)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)NC1CCc2c1cccc2
• InChI: InChI=1S/C17H20N4O/c1-2-4-14-13(3-1)5-6-15(14)20-16-11-17(19-12-18-16)21-7-9-22-10-8-21/h1-4,11-12,15H,5-10H2,(H,18,19,20)
• InChIKey: GRBBUJXPMFOKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.110601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5158161
• LogD (pH = 7.4): 2.739271
• Log P: 2.8696694
• 摩尔折射率: 89.2396 cm^3
• 极化性: 32.44637 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.86
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3