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

• ChemBase编号: 723708
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N(C(C)C)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)N(C(C)C)C)ccc1OC
• InChI: InChI=1S/C22H28N4O3S/c1-13(2)26(4)22(27)19-14(3)18-20(24-12-25-21(18)30-19)23-10-9-15-7-8-16(28-5)17(11-15)29-6/h7-8,11-13H,9-10H2,1-6H3,(H,23,24,25)
• InChIKey: QYLPWUISPUOJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.011282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.773946
• LogD (pH = 7.4): 3.7754664
• Log P: 3.775486
• 摩尔折射率: 121.6808 cm^3
• 极化性: 45.418453 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 3.56
• LOG S: -5.44
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5