2-{2-[(dimethylamino)methyl]phenoxy}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 701120
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(c(c(cc(n1)C)C)C#N)Oc1c(CN(C)C)cccc1
• Canonical SMILES: N#Cc1c(C)cc(nc1Oc1ccccc1CN(C)C)C
• InChI: InChI=1S/C17H19N3O/c1-12-9-13(2)19-17(15(12)10-18)21-16-8-6-5-7-14(16)11-20(3)4/h5-9H,11H2,1-4H3
• InChIKey: YVCTWQUFQAEKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]phenoxy}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]phenoxy}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{2-[(dimethylamino)methyl]phenoxy}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6377776
• LogD (pH = 7.4): 2.411809
• Log P: 3.2926025
• 摩尔折射率: 84.3524 cm^3
• 极化性: 32.180256 Å^3
• 极化表面积: 49.15 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.19
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4