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

• ChemBase编号: 344256
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1OC)CC
• InChI: InChI=1S/C20H24N4O3S/c1-4-24(9-10-25)20(26)17-13(2)16-18(22-12-23-19(16)28-17)21-11-14-7-5-6-8-15(14)27-3/h5-8,12,25H,4,9-11H2,1-3H3,(H,21,22,23)
• InChIKey: CZXCNUQHYXTICL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.566561
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5364053
• LogD (pH = 7.4): 2.5378013
• Log P: 2.537819
• 摩尔折射率: 112.3361 cm^3
• 极化性: 41.76115 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.0
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6