(2S)-3-(1H-indol-3-yl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]propan-1-ol

• ChemBase编号: 537938
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)Nc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O3S/c1-11-18-9-16(25(2,23)24)17(20-11)21-13(10-22)7-12-8-19-15-6-4-3-5-14(12)15/h3-6,8-9,13,19,22H,7,10H2,1-2H3,(H,18,20,21)/t13-/m0/s1
• InChIKey: MGLODSQWMJMWTN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]propan-1-ol
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]propan-1-ol
• 别名: (2S)-3-(1H-indol-3-yl)-2-{[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.1353035
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0821679
• LogD (pH = 7.4): 1.0824407
• Log P: 1.0824443
• 摩尔折射率: 98.2742 cm^3
• 极化性: 38.289032 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.28
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6