2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[5-(oxan-2-yl)furan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 743428
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2nc(c(c(c3oc(cc3)C3OCCCC3)c2C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)C1CCCCO1)C)c1cnn(c1)C
• InChI: InChI=1S/C20H21N5O2/c1-12-18(17-7-6-16(27-17)15-5-3-4-8-26-15)14(9-21)20(22)24-19(12)13-10-23-25(2)11-13/h6-7,10-11,15H,3-5,8H2,1-2H3,(H2,22,24)
• InChIKey: BKVWQYHDUGXRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[5-(oxan-2-yl)furan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-(1-methylpyrazol-4-yl)-4-[5-(oxan-2-yl)furan-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.826889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7648747
• LogD (pH = 7.4): 2.7649405
• Log P: 2.7649415
• 摩尔折射率: 114.1293 cm^3
• 极化性: 40.686264 Å^3
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.74
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 3