ethyl 2-amino-3-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase编号: 675216
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)C(=O)OCC)c(nn(c1)CC)C
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)c(c1cn(nc1C)CC)c(c(n2)N)C#N
• InChI: InChI=1S/C18H22N6O2/c1-4-24-10-13(11(3)22-24)16-12(8-19)17(20)21-15-6-7-23(9-14(15)16)18(25)26-5-2/h10H,4-7,9H2,1-3H3,(H2,20,21)
• InChIKey: ZANRXAFTPHZSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-3-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC传统名: ethyl 2-amino-3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• 别名: ethyl 2-amino-3-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate

理论计算性质

JChem

• Acid pKa: 19.140352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1539131
• LogD (pH = 7.4): 1.1545585
• Log P: 1.1545668
• 摩尔折射率: 109.9342 cm^3
• 极化性: 37.752914 Å^3
• 极化表面积: 110.06 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: 2.0
• LOG S: -3.76
• 极化表面积: 110.06 Å^2
• 可自由旋转的化学键: 4