N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}isoquinoline-1-carboxamide

• ChemBase编号: 608972
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c2c(ccn1)cccc2
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C16H16N4OS2/c1-11-19-20-16(23-11)22-10-4-8-18-15(21)14-13-6-3-2-5-12(13)7-9-17-14/h2-3,5-7,9H,4,8,10H2,1H3,(H,18,21)
• InChIKey: HAHKUBISSZKZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}isoquinoline-1-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}isoquinoline-1-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}isoquinoline-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.304394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1736515
• LogD (pH = 7.4): 2.1736968
• Log P: 2.1736975
• 摩尔折射率: 94.9621 cm^3
• 极化性: 36.64785 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.76
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6