N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 820049
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1c2c(onc2C)ncn1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C19H21N5O/c1-5-15-11(3)14-7-10(2)6-13(17(14)23-15)8-20-18-16-12(4)24-25-19(16)22-9-21-18/h6-7,9,23H,5,8H2,1-4H3,(H,20,21,22)
• InChIKey: HWHQHJNEOBVHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.070581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5668058
• LogD (pH = 7.4): 3.5713303
• Log P: 3.5713882
• 摩尔折射率: 100.9986 cm^3
• 极化性: 38.05985 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.97
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4