2-(2-aminoethyl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 409338
• 分子式: C20H22N6S
• 平均质量: 378.49388
• 单一同位素质量: 378.16266573
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1c(n2cncc2)cccc1)CCN
• Canonical SMILES: NCCc1nc(NCc2ccccc2n2cncc2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C20H22N6S/c1-13-14(2)27-20-18(13)19(24-17(25-20)7-8-21)23-11-15-5-3-4-6-16(15)26-10-9-22-12-26/h3-6,9-10,12H,7-8,11,21H2,1-2H3,(H,23,24,25)
• InChIKey: YLQIMXFCFPUIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-{[2-(imidazol-1-yl)phenyl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N-[2-(1H-imidazol-1-yl)benzyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.925457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12991472
• LogD (pH = 7.4): 1.8162537
• Log P: 3.8326237
• 摩尔折射率: 121.8643 cm^3
• 极化性: 42.362274 Å^3
• 极化表面积: 81.65 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: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.64
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6