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

• ChemBase编号: 626374
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)NC1CCOC1
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)NC1COCC1
• InChI: InChI=1S/C20H22N4O3S/c1-12-16-18(21-9-13-4-3-5-15(8-13)26-2)22-11-23-20(16)28-17(12)19(25)24-14-6-7-27-10-14/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: JBUJKFAZRYUUIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.702609
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5472288
• LogD (pH = 7.4): 2.5486453
• Log P: 2.5486634
• 摩尔折射率: 110.0086 cm^3
• 极化性: 41.111393 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.84
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5