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

• ChemBase编号: 365149
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NC1CCOC1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NC1COCC1
• InChI: InChI=1S/C21H24N4O3S/c1-13-17-19(22-8-6-14-4-3-5-16(10-14)27-2)23-12-24-21(17)29-18(13)20(26)25-15-7-9-28-11-15/h3-5,10,12,15H,6-9,11H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: FWARQPJAFIIQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3-methoxyphenyl)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: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8357666
• LogD (pH = 7.4): 2.8373048
• Log P: 2.8373246
• 摩尔折射率: 114.7636 cm^3
• 极化性: 42.87497 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 3.31
• LOG S: -5.18
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6