5-methyl-N-(pyridin-3-ylmethyl)-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 443138
• 分子式: C20H19N5OS2
• 平均质量: 409.52776
• 单一同位素质量: 409.10310225
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)C)C(=O)NCc1cnccc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)NCc1cccnc1
• InChI: InChI=1S/C20H19N5OS2/c1-12-16-18(25-13(2)15-6-4-8-27-15)23-11-24-20(16)28-17(12)19(26)22-10-14-5-3-7-21-9-14/h3-9,11,13H,10H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: ZYIAIXIZJNSZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(pyridin-3-ylmethyl)-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-(pyridin-3-ylmethyl)-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-(3-pyridinylmethyl)-4-{[1-(2-thienyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.527166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5674973
• LogD (pH = 7.4): 3.6403348
• Log P: 3.6413653
• 摩尔折射率: 113.6997 cm^3
• 极化性: 42.282097 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 3.15
• LOG S: -5.88
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6