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

• ChemBase编号: 441920
• 分子式: C18H20N8S
• 平均质量: 380.47
• 单一同位素质量: 380.15316368
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1c(n2ncnc2)nccc1)CCN
• Canonical SMILES: NCCc1nc(NCc2cccnc2n2cncn2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H20N8S/c1-11-12(2)27-18-15(11)16(24-14(25-18)5-6-19)22-8-13-4-3-7-21-17(13)26-10-20-9-23-26/h3-4,7,9-10H,5-6,8,19H2,1-2H3,(H,22,24,25)
• InChIKey: YUSODRKDWYLSKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.823748
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.37125796
• LogD (pH = 7.4): 0.7816057
• Log P: 2.7622771
• 摩尔折射率: 109.6083 cm^3
• 极化性: 39.911247 Å^3
• 极化表面积: 107.43 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: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.31
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6