2-(2-aminoethyl)-5,6-dimethyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 534492
• 分子式: C21H24N6S
• 平均质量: 392.52046
• 单一同位素质量: 392.1783158
• SMILES: c12c(sc(c2C)C)nc(nc1NC(Cn1nccc1)c1ccccc1)CCN
• Canonical SMILES: NCCc1nc(NC(c2ccccc2)Cn2cccn2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C21H24N6S/c1-14-15(2)28-21-19(14)20(25-18(26-21)9-10-22)24-17(13-27-12-6-11-23-27)16-7-4-3-5-8-16/h3-8,11-12,17H,9-10,13,22H2,1-2H3,(H,24,25,26)
• InChIKey: JVGHDMDTIXDTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.232027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1959898
• LogD (pH = 7.4): 2.3489537
• Log P: 4.329415
• 摩尔折射率: 126.5785 cm^3
• 极化性: 43.43555 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.96
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7