2-[4-(4-amino-3-methoxypyridin-2-yl)phenyl]-2-methylpropanenitrile

• ChemBase编号: 719305
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(c(nccc1N)c1ccc(C(C#N)(C)C)cc1)OC
• Canonical SMILES: N#CC(c1ccc(cc1)c1nccc(c1OC)N)(C)C
• InChI: InChI=1S/C16H17N3O/c1-16(2,10-17)12-6-4-11(5-7-12)14-15(20-3)13(18)8-9-19-14/h4-9H,1-3H3,(H2,18,19)
• InChIKey: HITIRSVIBLUGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-amino-3-methoxypyridin-2-yl)phenyl]-2-methylpropanenitrile
• IUPAC传统名: 2-[4-(4-amino-3-methoxypyridin-2-yl)phenyl]-2-methylpropanenitrile
• 别名: 2-[4-(4-amino-3-methoxypyridin-2-yl)phenyl]-2-methylpropanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.161576
• LogD (pH = 7.4): 1.7123122
• Log P: 2.5967495
• 摩尔折射率: 79.1913 cm^3
• 极化性: 31.26631 Å^3
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.25
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 3