N-(2-methoxyethyl)-N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 737794
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C)C
• InChI: InChI=1S/C19H23N5O2S/c1-12-6-5-7-14(23-12)10-20-17-15-13(2)16(27-18(15)22-11-21-17)19(25)24(3)8-9-26-4/h5-7,11H,8-10H2,1-4H3,(H,20,21,22)
• InChIKey: XUDTVWHKRFTPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-N,5-dimethyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.49118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9609171
• LogD (pH = 7.4): 1.976773
• Log P: 1.9769784
• 摩尔折射率: 107.7879 cm^3
• 极化性: 40.18221 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 1.74
• LOG S: -3.96
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6