4-(azepan-1-yl)-5-methyl-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 794508
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c12c(c(sc1ncnc2N1CCCCCC1)C(=O)NCc1cnccc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCC1)NCc1cccnc1
• InChI: InChI=1S/C20H23N5OS/c1-14-16-18(25-9-4-2-3-5-10-25)23-13-24-20(16)27-17(14)19(26)22-12-15-7-6-8-21-11-15/h6-8,11,13H,2-5,9-10,12H2,1H3,(H,22,26)
• InChIKey: DUBADGYJRYPWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-5-methyl-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azepan-1-yl)-5-methyl-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azepanyl)-5-methyl-N-(3-pyridinylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.529024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4439209
• LogD (pH = 7.4): 3.5166078
• Log P: 3.5176363
• 摩尔折射率: 108.7562 cm^3
• 极化性: 40.661755 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.71
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4