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

• ChemBase编号: 662562
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c1(cn2c(c1)cccc2)c1nc(c(c(c1)C1COCC1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC1)c1cc2n(c1)cccc2
• InChI: InChI=1S/C18H16N4O/c19-9-16-15(12-4-6-23-11-12)8-17(21-18(16)20)13-7-14-3-1-2-5-22(14)10-13/h1-3,5,7-8,10,12H,4,6,11H2,(H2,20,21)
• InChIKey: KIHOZFGJAWOOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(indolizin-2-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(indolizin-2-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-indolizin-2-yl-4-(tetrahydrofuran-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.480608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1018717
• LogD (pH = 7.4): 2.1026587
• Log P: 2.1026688
• 摩尔折射率: 90.5456 cm^3
• 极化性: 35.154816 Å^3
• 极化表面积: 76.34 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: 2.91
• LOG S: -4.17
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 2