4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 754296
• 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(c(cc1)OC)OC)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2
• InChI: InChI=1S/C21H24N4O3S/c1-5-9-23-20(26)18-13(2)17-19(24-12-25-21(17)29-18)22-10-8-14-6-7-15(27-3)16(11-14)28-4/h5-7,11-12H,1,8-10H2,2-4H3,(H,23,26)(H,22,24,25)
• InChIKey: RMUABSRYPXZVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-allyl-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.633871
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5081177
• LogD (pH = 7.4): 3.5096571
• Log P: 3.5096767
• 摩尔折射率: 116.7794 cm^3
• 极化性: 43.33648 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.49
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7