N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 776577
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCCN1c2c(CC1)cccc2)C
• Canonical SMILES: Cc1ncc(c(n1)NCCCN1CCc2c1cccc2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O2S/c1-13-19-12-16(24(2,22)23)17(20-13)18-9-5-10-21-11-8-14-6-3-4-7-15(14)21/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,18,19,20)
• InChIKey: BRQLPRNBCXLWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.9221735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6383646
• LogD (pH = 7.4): 1.6956334
• Log P: 1.6964141
• 摩尔折射率: 98.5502 cm^3
• 极化性: 36.572502 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.5
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6