3-({[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 487937
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: c1(c2c(nc(n1)CNC(=O)c1c[n+]([O-])ccc1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CNC(=O)c1ccc[n+](c1)[O-])N1CCCC1
• InChI: InChI=1S/C19H18ClN5O2/c20-14-5-6-16-15(10-14)18(24-7-1-2-8-24)23-17(22-16)11-21-19(26)13-4-3-9-25(27)12-13/h3-6,9-10,12H,1-2,7-8,11H2,(H,21,26)
• InChIKey: HSTHOKQTUGAOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-({[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.513378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8464922
• LogD (pH = 7.4): 1.8475274
• Log P: 1.8475437
• 摩尔折射率: 105.1422 cm^3
• 极化性: 39.53162 Å^3
• 极化表面积: 85.06 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -6.27
• 极化表面积: 85.06 Å^2
• 可自由旋转的化学键: 4