2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 395774
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(c2nc(c(c(c2C)c2cc3c(OCCO3)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc2c(c1)OCCO2)C)c1cnn(c1)C
• InChI: InChI=1S/C19H17N5O2/c1-11-17(12-3-4-15-16(7-12)26-6-5-25-15)14(8-20)19(21)23-18(11)13-9-22-24(2)10-13/h3-4,7,9-10H,5-6H2,1-2H3,(H2,21,23)
• InChIKey: FEAXKRNFKQLGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5112534
• LogD (pH = 7.4): 2.5119078
• Log P: 2.5119162
• 摩尔折射率: 109.439 cm^3
• 极化性: 38.954918 Å^3
• 极化表面积: 98.98 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.26
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 2