N2,N2-dimethyl-N5-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide

• ChemBase编号: 559766
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1Cc2c(sc(c2)C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N(C)C)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C18H20N6O2S/c1-11-19-16-13(5-4-7-24(16)21-11)20-18(26)23-8-6-14-12(10-23)9-15(27-14)17(25)22(2)3/h4-5,7,9H,6,8,10H2,1-3H3,(H,20,26)
• InChIKey: MFYYSLSUBAKRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• IUPAC传统名: N2,N2-dimethyl-N5-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• 别名: N~2~,N~2~-dimethyl-N~5~-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-6,7-dihydrothieno[3,2-c]pyridine-2,5(4H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.097317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4157126
• LogD (pH = 7.4): 2.415771
• Log P: 2.4158568
• 摩尔折射率: 116.2876 cm^3
• 极化性: 37.98949 Å^3
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.36
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 2