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

• ChemBase编号: 387978
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)N(CCc2ccccn2)C)ccc1OC
• InChI: InChI=1S/C26H29N5O3S/c1-17-22-24(28-13-10-18-8-9-20(33-3)21(15-18)34-4)29-16-30-25(22)35-23(17)26(32)31(2)14-11-19-7-5-6-12-27-19/h5-9,12,15-16H,10-11,13-14H2,1-4H3,(H,28,29,30)
• InChIKey: LNTXGHSULNESEN-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-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-[2-(2-pyridinyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.011497
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7818735
• LogD (pH = 7.4): 3.8267844
• Log P: 3.8273883
• 摩尔折射率: 139.1463 cm^3
• 极化性: 52.26676 Å^3
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.02
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 8