6-methyl-5-(5-{4H-thieno[3,2-b]pyrrol-5-yl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 382058
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(nc(c2[nH]c3c(c2)scc3)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cc3c([nH]1)ccs3)CCNC2
• InChI: InChI=1S/C17H15N5OS/c1-9-15(11-2-4-18-7-10(11)8-19-9)16-21-17(23-22-16)13-6-14-12(20-13)3-5-24-14/h3,5-6,8,18,20H,2,4,7H2,1H3
• InChIKey: XJZAHEICURLRFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-{4H-thieno[3,2-b]pyrrol-5-yl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-(5-{4H-thieno[3,2-b]pyrrol-5-yl}-1,2,4-oxadiazol-3-yl)-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(4H-thieno[3,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 9.437843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5298238
• LogD (pH = 7.4): 1.0256835
• Log P: 2.150169
• 摩尔折射率: 114.0329 cm^3
• 极化性: 36.958084 Å^3
• 极化表面积: 79.63 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: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.52
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 2