2-amino-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile

• ChemBase编号: 334106
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c2c(nc(c1C#N)N)C(OC2)C)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1c(C#N)c(N)nc2c1COC2C
• InChI: InChI=1S/C19H19N3O2/c1-10-18-15(9-24-10)17(14(8-20)19(21)22-18)13-6-11-4-3-5-12(11)7-16(13)23-2/h6-7,10H,3-5,9H2,1-2H3,(H2,21,22)
• InChIKey: AYHMCANJWDJFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-7-methyl-5,7-dihydrofuro[3,4-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.034498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1516287
• LogD (pH = 7.4): 3.1516802
• Log P: 3.151681
• 摩尔折射率: 93.2106 cm^3
• 极化性: 35.9919 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.0
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2