5-cyano-6-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 402464
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: n1c(NC(=O)N2Cc3c(c(C#N)c(nc3)C)CC2)snc1C
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C14H14N6OS/c1-8-12(5-15)11-3-4-20(7-10(11)6-16-8)14(21)18-13-17-9(2)19-22-13/h6H,3-4,7H2,1-2H3,(H,17,18,19,21)
• InChIKey: PCDMZDUINURLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-6-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: 5-cyano-6-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: 5-cyano-6-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.225602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4892895
• LogD (pH = 7.4): 1.4887942
• Log P: 1.4894217
• 摩尔折射率: 84.5889 cm^3
• 极化性: 30.368046 Å^3
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.19
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 1