N,5-dimethyl-N-[2-(4-methylphenoxy)ethyl]-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 608497
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)C
• InChI: InChI=1S/C24H25N5O2S/c1-16-7-9-19(10-8-16)31-13-12-29(3)24(30)21-17(2)20-22(27-15-28-23(20)32-21)26-14-18-6-4-5-11-25-18/h4-11,15H,12-14H2,1-3H3,(H,26,27,28)
• InChIKey: DDBMICKMVDAOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(4-methylphenoxy)ethyl]-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(4-methylphenoxy)ethyl]-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-N-[2-(4-methylphenoxy)ethyl]-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.491825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.045823
• LogD (pH = 7.4): 4.050001
• Log P: 4.0500546
• 摩尔折射率: 127.7463 cm^3
• 极化性: 47.899654 Å^3
• 极化表面积: 80.24 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: 3.67
• LOG S: -5.85
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8