N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 734010
• 分子式: C16H14N8O2S
• 平均质量: 382.39976
• 单一同位素质量: 382.09604273
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)Cn1cncn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H14N8O2S/c1-23(6-10-2-3-12-13(4-10)22-27-21-12)16(26)11-5-18-14(20-15(11)25)7-24-9-17-8-19-24/h2-5,8-9H,6-7H2,1H3,(H,18,20,25)
• InChIKey: GTUVEWZMJINSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.771108
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.9292645
• LogD (pH = 7.4): 1.9292979
• Log P: 1.9294803
• 摩尔折射率: 111.1843 cm^3
• 极化性: 37.094864 Å^3
• 极化表面积: 122.81 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: 8
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.67
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 5