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

• ChemBase编号: 719631
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H27N5O2S/c1-17-21-23(27-13-10-18-7-6-9-20(15-18)32-3)28-16-29-24(21)33-22(17)25(31)30(2)14-11-19-8-4-5-12-26-19/h4-9,12,15-16H,10-11,13-14H2,1-3H3,(H,27,28,29)
• InChIKey: UMIFVPONKNLVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)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-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3-methoxyphenyl)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: 19.0115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9395447
• LogD (pH = 7.4): 3.9844556
• Log P: 3.9850595
• 摩尔折射率: 132.6831 cm^3
• 极化性: 49.740368 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 3.58
• LOG S: -6.08
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8