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

• ChemBase编号: 709890
• 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)Cn1cncc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C16H17N5O2S/c1-10-11-13(19-8-20-14(11)24-12(10)15(22)23)18-6-16(2-3-16)7-21-5-4-17-9-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,22,23)(H,18,19,20)
• InChIKey: YUEBKCLGQUZYQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4083352
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2975557
• LogD (pH = 7.4): 0.6137927
• Log P: 1.3119742
• 摩尔折射率: 92.3668 cm^3
• 极化性: 34.170486 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: 2.57
• LOG S: -3.9
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6