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

• ChemBase编号: 365523
• 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)Oc1ccc(CN(C)C)cc1
• Canonical SMILES: N#Cc1c(C)cc(nc1Oc1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C17H19N3O/c1-12-9-13(2)19-17(16(12)10-18)21-15-7-5-14(6-8-15)11-20(3)4/h5-9H,11H2,1-4H3
• InChIKey: PXDKQZUQCRAYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylamino)methyl]phenoxy}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(dimethylamino)methyl]phenoxy}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{4-[(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): 0.24497123
• LogD (pH = 7.4): 1.9404495
• Log P: 3.2926025
• 摩尔折射率: 84.3524 cm^3
• 极化性: 32.180035 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