2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 829482
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c2c(c(nc(c2)c2cc3c(OCCO3)cc2)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H19N5O2/c1-3-25-11-16(12(2)24-25)14-9-17(23-20(22)15(14)10-21)13-4-5-18-19(8-13)27-7-6-26-18/h4-5,8-9,11H,3,6-7H2,1-2H3,(H2,22,23)
• InChIKey: IUCXYURTUFLITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.175476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4859009
• LogD (pH = 7.4): 2.486663
• Log P: 2.4866729
• 摩尔折射率: 113.7379 cm^3
• 极化性: 40.796654 Å^3
• 极化表面积: 98.98 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: 3.18
• LOG S: -4.82
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 3