6-acetyl-2-amino-4-(6-methyl-2H-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 466921
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)C(=O)C)c1cc2c(cc1C)OCO2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3OCOc3cc1C)CN(CC2)C(=O)C
• InChI: InChI=1S/C19H18N4O3/c1-10-5-16-17(26-9-25-16)6-12(10)18-13(7-20)19(21)22-15-3-4-23(11(2)24)8-14(15)18/h5-6H,3-4,8-9H2,1-2H3,(H2,21,22)
• InChIKey: RXTIODGNGPKUBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.25188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3981096
• LogD (pH = 7.4): 1.3990722
• Log P: 1.3990844
• 摩尔折射率: 96.1266 cm^3
• 极化性: 37.26157 Å^3
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.2
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 1