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

• ChemBase编号: 387578
• 分子式: C20H19N5OS2
• 平均质量: 409.52776
• 单一同位素质量: 409.10310225
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)Cc1cscc1
• InChI: InChI=1S/C20H19N5OS2/c1-13-16-18(22-9-15-5-3-4-7-21-15)23-12-24-19(16)28-17(13)20(26)25(2)10-14-6-8-27-11-14/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,24)
• InChIKey: JANJTZRCLMSYRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.491653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3932695
• LogD (pH = 7.4): 3.3974454
• Log P: 3.3974988
• 摩尔折射率: 113.8713 cm^3
• 极化性: 42.28042 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.32
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6