N,N-diethyl-4-{[(2-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 639806
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1OC)CC
• InChI: InChI=1S/C20H24N4O2S/c1-5-24(6-2)20(25)17-13(3)16-18(22-12-23-19(16)27-17)21-11-14-9-7-8-10-15(14)26-4/h7-10,12H,5-6,11H2,1-4H3,(H,21,22,23)
• InChIKey: PJYHLHYEXNYFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-{[(2-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-4-{[(2-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-4-[(2-methoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.359232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.583314
• LogD (pH = 7.4): 3.584711
• Log P: 3.584729
• 摩尔折射率: 110.7924 cm^3
• 极化性: 41.12329 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.7
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4