4-{4-[(dimethylamino)methyl]phenyl}-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 704394
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(c(c2ccc(CN(C)C)cc2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C16H17N3O/c1-19(2)11-12-4-6-13(7-5-12)14-8-9-18-16(20-3)15(14)10-17/h4-9H,11H2,1-3H3
• InChIKey: CRLGKGOFCVBGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(dimethylamino)methyl]phenyl}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{4-[(dimethylamino)methyl]phenyl}-2-methoxypyridine-3-carbonitrile
• 别名: 4-{4-[(dimethylamino)methyl]phenyl}-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46696338
• LogD (pH = 7.4): 1.198785
• Log P: 2.637078
• 摩尔折射率: 80.0783 cm^3
• 极化性: 31.82947 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: 2.69
• LOG S: -2.7
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4