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

• ChemBase编号: 316122
• 分子式: C17H15N7O2S
• 平均质量: 381.4117
• 单一同位素质量: 381.10079376
• SMILES: c1(C(=O)N(Cc2nc3c(s2)cccc3)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1nc2c(s1)cccc2)C)Cn1cncn1
• InChI: InChI=1S/C17H15N7O2S/c1-23(8-15-21-12-4-2-3-5-13(12)27-15)17(26)11-6-19-14(22-16(11)25)7-24-10-18-9-20-24/h2-6,9-10H,7-8H2,1H3,(H,19,22,25)
• InChIKey: YURNDFBMYDLLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-N-methyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(1,3-benzothiazol-2-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: 10.7691
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0566092
• LogD (pH = 7.4): 2.056692
• Log P: 2.0568757
• 摩尔折射率: 111.0996 cm^3
• 极化性: 37.893368 Å^3
• 极化表面积: 109.92 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: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.33
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5