4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 572934
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c12c(c(sc1ncnc2N(Cc1n[nH]c(c1)C1CC1)C)C(=O)O)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H17N5O2S/c1-8-12-14(17-7-18-15(12)24-13(8)16(22)23)21(2)6-10-5-11(20-19-10)9-3-4-9/h5,7,9H,3-4,6H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: YMPILAXYOBQYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.36713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7103862
• LogD (pH = 7.4): -0.4206877
• Log P: 2.547575
• 摩尔折射率: 92.9595 cm^3
• 极化性: 34.162247 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5