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

• ChemBase编号: 335675
• 分子式: C19H13N5
• 平均质量: 311.34002
• 单一同位素质量: 311.11709544
• SMILES: c1(cn2c(c1)cccc2)c1nc(c(c(c1)c1cnccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1cc2n(c1)cccc2
• InChI: InChI=1S/C19H13N5/c20-10-17-16(13-4-3-6-22-11-13)9-18(23-19(17)21)14-8-15-5-1-2-7-24(15)12-14/h1-9,11-12H,(H2,21,23)
• InChIKey: GJJODBQOHRLARD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.188055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.432506
• LogD (pH = 7.4): 2.4757566
• Log P: 2.4763439
• 摩尔折射率: 94.4628 cm^3
• 极化性: 38.07421 Å^3
• 极化表面积: 80.0 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: 3.6
• LOG S: -4.81
• 极化表面积: 80.0 Å^2
• 可自由旋转的化学键: 2