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

• ChemBase编号: 757631
• 分子式: C18H14N6O2S
• 平均质量: 378.40776
• 单一同位素质量: 378.08989472
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H14N6O2S/c1-24(10-11-4-5-14-15(7-11)23-27-22-14)18(26)13-9-20-16(21-17(13)25)12-3-2-6-19-8-12/h2-9H,10H2,1H3,(H,20,21,25)
• InChIKey: APAVWPNMNWMKNP-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-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.741827
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2600095
• LogD (pH = 7.4): 3.2676914
• Log P: 3.267986
• 摩尔折射率: 112.2377 cm^3
• 极化性: 39.11428 Å^3
• 极化表面积: 104.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 104.99 Å^2
• 可自由旋转的化学键: 4