2-amino-6-(3,5-dimethylphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 546241
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(c(nc(cc1C1COCC1)c1cc(cc(c1)C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H19N3O/c1-11-5-12(2)7-14(6-11)17-8-15(13-3-4-22-10-13)16(9-19)18(20)21-17/h5-8,13H,3-4,10H2,1-2H3,(H2,20,21)
• InChIKey: SULKOIOCYIIWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-dimethylphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethylphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethylphenyl)-4-(tetrahydrofuran-3-yl)nicotinonitrile

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.64
• 极化表面积: 71.93 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.529528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4913766
• LogD (pH = 7.4): 3.4929771
• Log P: 3.4929974
• 摩尔折射率: 88.5453 cm^3
• 极化性: 34.153324 Å^3
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 2