2-(2-aminoethyl)-N-[(2,6-dimethoxyphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 333839
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1c(OC)cccc1OC)CCN
• Canonical SMILES: NCCc1nc(NCc2c(OC)cccc2OC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H24N4O2S/c1-11-12(2)26-19-17(11)18(22-16(23-19)8-9-20)21-10-13-14(24-3)6-5-7-15(13)25-4/h5-7H,8-10,20H2,1-4H3,(H,21,22,23)
• InChIKey: ZJHOFUHTMDIHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[(2,6-dimethoxyphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[(2,6-dimethoxyphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N-(2,6-dimethoxybenzyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.72162
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.60563487
• LogD (pH = 7.4): 1.7584145
• Log P: 3.7390819
• 摩尔折射率: 106.8423 cm^3
• 极化性: 40.307667 Å^3
• 极化表面积: 82.29 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: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.82
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 7