5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 439722
• 分子式: C15H18FN5OS
• 平均质量: 335.3997232
• 单一同位素质量: 335.12160944
• SMILES: n1c(N2Cc3c(sc(c3)C(=O)NC)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C15H18FN5OS/c1-17-14(22)12-6-9-8-21(5-4-11(9)23-12)15-18-7-10(16)13(19-15)20(2)3/h6-7H,4-5,8H2,1-3H3,(H,17,22)
• InChIKey: RIXUBXUOWLQXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.220783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4416466
• LogD (pH = 7.4): 2.5639417
• Log P: 2.5657675
• 摩尔折射率: 90.7371 cm^3
• 极化性: 31.939589 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.55
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3