2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 644624
• 分子式: C14H18N6OS2
• 平均质量: 350.46232
• 单一同位素质量: 350.09835123
• SMILES: s1c(nnc1N)SCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C14H18N6OS2/c1-8-11(10-2-3-16-4-9(10)5-17-8)6-18-12(21)7-22-14-20-19-13(15)23-14/h5,16H,2-4,6-7H2,1H3,(H2,15,19)(H,18,21)
• InChIKey: DFNZVFPMFLMGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.140304
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2929776
• LogD (pH = 7.4): -1.7607384
• Log P: -0.26412585
• 摩尔折射率: 94.351 cm^3
• 极化性: 34.9458 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.21
• LOG S: -1.59
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5