N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 318267
• 分子式: C15H14N4OS
• 平均质量: 298.36286
• 单一同位素质量: 298.08883209
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nns1)C
• Canonical SMILES: CN(C(=O)c1snnc1C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C15H14N4OS/c1-10-14(21-18-17-10)15(20)19(2)9-12-5-3-4-11-8-16-7-6-13(11)12/h3-8H,9H2,1-2H3
• InChIKey: VXUCPGBOYJFSRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,4-dimethyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5105051
• LogD (pH = 7.4): 1.6184441
• Log P: 1.620063
• 摩尔折射率: 82.5093 cm^3
• 极化性: 31.745571 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.21
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3