2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 508440
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)C(CC)(C)C)C#N
• Canonical SMILES: CCC(c1nc(N)c(c(c1)c1ccc(o1)CO)C#N)(C)C
• InChI: InChI=1S/C16H19N3O2/c1-4-16(2,3)14-7-11(12(8-17)15(18)19-14)13-6-5-10(9-20)21-13/h5-7,20H,4,9H2,1-3H3,(H2,18,19)
• InChIKey: PXMZATPTEZEZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,1-dimethylpropyl)-4-[5-(hydroxymethyl)-2-furyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.7462435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6123817
• LogD (pH = 7.4): 2.6127944
• Log P: 2.6128
• 摩尔折射率: 81.752 cm^3
• 极化性: 31.810886 Å^3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.26
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 4