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

• ChemBase编号: 848588
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NC1CCOC1
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)NC2COCC2)ccc1OC
• InChI: InChI=1S/C22H26N4O4S/c1-13-18-20(23-8-6-14-4-5-16(28-2)17(10-14)29-3)24-12-25-22(18)31-19(13)21(27)26-15-7-9-30-11-15/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: NURURJMKIWUIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.704149
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.678095
• LogD (pH = 7.4): 2.6796336
• Log P: 2.6796532
• 摩尔折射率: 121.2268 cm^3
• 极化性: 45.412903 Å^3
• 极化表面积: 94.6 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: 6
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.16
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 6