2-amino-5-methyl-6-phenyl-4-(pyridin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 419620
• 分子式: C18H14N4
• 平均质量: 286.33056
• 单一同位素质量: 286.12184647
• SMILES: c1(c(nc(c(c1c1ccncc1)C)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccncc1)C)c1ccccc1
• InChI: InChI=1S/C18H14N4/c1-12-16(13-7-9-21-10-8-13)15(11-19)18(20)22-17(12)14-5-3-2-4-6-14/h2-10H,1H3,(H2,20,22)
• InChIKey: FBQVJXGHVWRXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-phenyl-4-(pyridin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-phenyl-4-(pyridin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-6-phenyl-4,4'-bipyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3106055
• LogD (pH = 7.4): 3.352683
• Log P: 3.3532512
• 摩尔折射率: 87.4213 cm^3
• 极化性: 35.301926 Å^3
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.71
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2