5,6-dimethyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 350484
• 分子式: C16H15N7S
• 平均质量: 337.4022
• 单一同位素质量: 337.11096452
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H15N7S/c1-9-10(2)24-16-13(9)15(19-8-20-16)18-7-12-21-14(23-22-12)11-3-5-17-6-4-11/h3-6,8H,7H2,1-2H3,(H,18,19,20)(H,21,22,23)
• InChIKey: ANSITCQBOCVMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.766447
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1955662
• LogD (pH = 7.4): 3.0567682
• Log P: 3.2070405
• 摩尔折射率: 106.6751 cm^3
• 极化性: 35.45153 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.73
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4