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

• ChemBase编号: 503260
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(n[nH]c1)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H15N5O2S/c1-10-13-16(20-9-21-17(13)26-15(10)18(24)25)19-7-12-8-22-23-14(12)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,22,23)(H,24,25)(H,19,20,21)
• InChIKey: NVJKOWLZULGBBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4076273
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.404184
• LogD (pH = 7.4): 0.27250406
• Log P: 3.1984694
• 摩尔折射率: 101.668 cm^3
• 极化性: 38.489414 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 3.34
• LOG S: -4.72
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5