2-amino-6-(4-chloro-3-methylphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 658149
• 分子式: C17H16ClN3O
• 平均质量: 313.78144
• 单一同位素质量: 313.09818983
• SMILES: c1(c(nc(cc1C1COCC1)c1cc(c(cc1)Cl)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C17H16ClN3O/c1-10-6-11(2-3-15(10)18)16-7-13(12-4-5-22-9-12)14(8-19)17(20)21-16/h2-3,6-7,12H,4-5,9H2,1H3,(H2,20,21)
• InChIKey: BMDFTASXYVOQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-chloro-3-methylphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-chloro-3-methylphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-chloro-3-methylphenyl)-4-(tetrahydrofuran-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.530521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5820158
• LogD (pH = 7.4): 3.5836005
• Log P: 3.5836208
• 摩尔折射率: 88.3089 cm^3
• 极化性: 34.22564 Å^3
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.89
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 2