2-amino-6-(1-methylcyclopropyl)-4-(pyridin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 776757
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: c1(c(nc(C2(CC2)C)cc1c1ccncc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccncc1)C1(C)CC1
• InChI: InChI=1S/C15H14N4/c1-15(4-5-15)13-8-11(10-2-6-18-7-3-10)12(9-16)14(17)19-13/h2-3,6-8H,4-5H2,1H3,(H2,17,19)
• InChIKey: BCBYYSWWRUEFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1-methylcyclopropyl)-4-(pyridin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-methylcyclopropyl)-4-(pyridin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-methylcyclopropyl)-4,4'-bipyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.52273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2287972
• LogD (pH = 7.4): 2.2733343
• Log P: 2.2739348
• 摩尔折射率: 74.1076 cm^3
• 极化性: 29.03789 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: 2.81
• LOG S: -3.69
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2