N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclopropyl-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 493503
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(nc(nc1)C1CC1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C1CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H15N5O2S/c1-21(8-9-2-5-12-13(6-9)20-24-19-12)16(23)11-7-17-14(10-3-4-10)18-15(11)22/h2,5-7,10H,3-4,8H2,1H3,(H,17,18,22)
• InChIKey: OHXAYRWJBIEKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclopropyl-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclopropyl-4-hydroxy-N-methylpyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclopropyl-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.890569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.373607
• LogD (pH = 7.4): 3.3734744
• Log P: 3.3736107
• 摩尔折射率: 91.0071 cm^3
• 极化性: 34.47462 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.17
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4