2-(2-aminoethyl)-N,5,6-trimethyl-N-(quinolin-8-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 343622
• 分子式: C21H23N5S
• 平均质量: 377.50582
• 单一同位素质量: 377.16741676
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: NCCc1nc(N(Cc2cccc3c2nccc3)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C21H23N5S/c1-13-14(2)27-21-18(13)20(24-17(25-21)9-10-22)26(3)12-16-7-4-6-15-8-5-11-23-19(15)16/h4-8,11H,9-10,12,22H2,1-3H3
• InChIKey: HVGJKTKNVROTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N,5,6-trimethyl-N-(quinolin-8-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N,5,6-trimethyl-N-(quinolin-8-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N,5,6-trimethyl-N-(quinolin-8-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.781263
• LogD (pH = 7.4): 2.9510694
• Log P: 4.9312577
• 摩尔折射率: 112.072 cm^3
• 极化性: 43.75853 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.21
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 5