2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 518878
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c12c(c3cn(c(c3)C#N)C)c(c(nc1CCN(C2)c1cc(OC)ccc1)N)C#N
• Canonical SMILES: COc1cccc(c1)N1CCc2c(C1)c(c1cc(n(c1)C)C#N)c(c(n2)N)C#N
• InChI: InChI=1S/C22H20N6O/c1-27-12-14(8-16(27)10-23)21-18(11-24)22(25)26-20-6-7-28(13-19(20)21)15-4-3-5-17(9-15)29-2/h3-5,8-9,12H,6-7,13H2,1-2H3,(H2,25,26)
• InChIKey: VFEUQNOAXOILDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-methylpyrrol-3-yl)-6-(3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.470724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8446026
• LogD (pH = 7.4): 2.8485906
• Log P: 2.8486416
• 摩尔折射率: 113.2636 cm^3
• 极化性: 42.627308 Å^3
• 极化表面积: 103.89 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.2
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 3