2-[(6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 588143
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1ncnc(c1)NCCO)C)C
• Canonical SMILES: OCCNc1ncnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H21N5O/c1-11-12(2)22-15-4-3-13(7-14(11)15)9-19-17-8-16(18-5-6-23)20-10-21-17/h3-4,7-8,10,22-23H,5-6,9H2,1-2H3,(H2,18,19,20,21)
• InChIKey: BXAURISOLBSHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)amino]ethanol
• 别名: 2-[(6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.580858
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.5352388
• LogD (pH = 7.4): 1.8384556
• Log P: 2.0303226
• 摩尔折射率: 95.9192 cm^3
• 极化性: 35.274918 Å^3
• 极化表面积: 85.86 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: 3
• 质子供体: 4
• Log P: 3.57
• LOG S: -4.52
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 6