2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 741009
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12c(c(c(nc1CCN(C2)c1ccc(cc1)C)N)C#N)c1cnc(nc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CN(CC2)c1ccc(cc1)C
• InChI: InChI=1S/C21H20N6O/c1-13-3-5-15(6-4-13)27-8-7-18-17(12-27)19(16(9-22)20(23)26-18)14-10-24-21(28-2)25-11-14/h3-6,10-11H,7-8,12H2,1-2H3,(H2,23,26)
• InChIKey: TWZDVTBLDHWDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.422974
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0292876
• LogD (pH = 7.4): 3.0375745
• Log P: 3.037681
• 摩尔折射率: 109.6605 cm^3
• 极化性: 41.310307 Å^3
• 极化表面积: 100.95 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: 3.0
• LOG S: -4.74
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 3