2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 748954
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(c(c(nc(c2cn(cc2)C)c1)N)C#N)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2OCCOc2cc1OC)c1ccn(c1)C
• InChI: InChI=1S/C20H18N4O3/c1-24-4-3-12(11-24)16-7-13(15(10-21)20(22)23-16)14-8-18-19(9-17(14)25-2)27-6-5-26-18/h3-4,7-9,11H,5-6H2,1-2H3,(H2,22,23)
• InChIKey: ZPOZBTGFVJEFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1-methylpyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1-methyl-1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.167547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7162127
• LogD (pH = 7.4): 2.7165198
• Log P: 2.7165236
• 摩尔折射率: 101.6131 cm^3
• 极化性: 40.60611 Å^3
• 极化表面积: 95.32 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: 2.63
• LOG S: -4.35
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3