2-(2-aminoethyl)-N-benzyl-N-[2-(dimethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 821910
• 分子式: C21H29N5S
• 平均质量: 383.55346
• 单一同位素质量: 383.21436695
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(Cc1ccccc1)CCN(C)C
• Canonical SMILES: NCCc1nc(N(Cc2ccccc2)CCN(C)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C21H29N5S/c1-15-16(2)27-21-19(15)20(23-18(24-21)10-11-22)26(13-12-25(3)4)14-17-8-6-5-7-9-17/h5-9H,10-14,22H2,1-4H3
• InChIKey: AZLVRUAQHQKMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-benzyl-N-[2-(dimethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-benzyl-N-[2-(dimethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-N-benzyl-N',N'-dimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4206581
• LogD (pH = 7.4): 1.4793003
• Log P: 4.7779093
• 摩尔折射率: 116.1698 cm^3
• 极化性: 44.178757 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.4
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 8