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

• ChemBase编号: 607726
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c1(c(nc(c(c1c1ccncc1)C)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccncc1)C)C(C)C
• InChI: InChI=1S/C15H16N4/c1-9(2)14-10(3)13(11-4-6-18-7-5-11)12(8-16)15(17)19-14/h4-7,9H,1-3H3,(H2,17,19)
• InChIKey: NLQQSSJZDFSQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-(propan-2-yl)-4-(pyridin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-isopropyl-5-methyl-4-(pyridin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-isopropyl-5-methyl-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): 2.632146
• LogD (pH = 7.4): 2.6942253
• Log P: 2.695068
• 摩尔折射率: 76.45 cm^3
• 极化性: 29.696938 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: 3.24
• LOG S: -4.07
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2