2-[4-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl](methyl)amino}methyl)piperidin-1-yl]ethan-1-ol

• ChemBase编号: 664962
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(CC1CCN(CC1)CCO)C
• Canonical SMILES: NCCc1nc(N(CC2CCN(CC2)CCO)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H31N5OS/c1-13-14(2)26-19-17(13)18(21-16(22-19)4-7-20)23(3)12-15-5-8-24(9-6-15)10-11-25/h15,25H,4-12,20H2,1-3H3
• InChIKey: YNZNJAQXVHFBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl](methyl)amino}methyl)piperidin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl](methyl)amino}methyl)piperidin-1-yl]ethanol
• 别名: 2-(4-{[[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl](methyl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5450935
• LogD (pH = 7.4): -0.715941
• Log P: 2.8217034
• 摩尔折射率: 110.0995 cm^3
• 极化性: 41.829857 Å^3
• 极化表面积: 78.51 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: 2.01
• LOG S: -2.67
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7