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

• ChemBase编号: 720269
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)OC
• InChI: InChI=1S/C19H22N4O3S/c1-12-15-17(21-10-13-5-4-6-14(9-13)26-3)22-11-23-19(15)27-16(12)18(24)20-7-8-25-2/h4-6,9,11H,7-8,10H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: IBZQBQQDHUTSKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5990243
• LogD (pH = 7.4): 2.6004434
• Log P: 2.6004615
• 摩尔折射率: 107.442 cm^3
• 极化性: 39.995857 Å^3
• 极化表面积: 85.37 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: 2.7
• LOG S: -4.84
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6