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

• ChemBase编号: 835761
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(c(c2c(s1)ncnc2NCC1(CC1)Cn1nccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C16H17N5O2S/c1-10-11-13(18-9-19-14(11)24-12(10)15(22)23)17-7-16(3-4-16)8-21-6-2-5-20-21/h2,5-6,9H,3-4,7-8H2,1H3,(H,22,23)(H,17,18,19)
• InChIKey: GCFSIYLUZXLXCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4247918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14019136
• LogD (pH = 7.4): -0.99167365
• Log P: 1.9127878
• 摩尔折射率: 103.4187 cm^3
• 极化性: 34.164837 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.93
• LOG S: -4.21
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6