6-acetyl-2-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 741387
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)C(=O)C)c1c(cc(c(c1)OC)O)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(OC)c(cc1Cl)O)CN(CC2)C(=O)C
• InChI: InChI=1S/C18H17ClN4O3/c1-9(24)23-4-3-14-12(8-23)17(11(7-20)18(21)22-14)10-5-16(26-2)15(25)6-13(10)19/h5-6,25H,3-4,8H2,1-2H3,(H2,21,22)
• InChIKey: BQESPDMTVFBCEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.150542
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4038434
• LogD (pH = 7.4): 1.3347921
• Log P: 1.4052377
• 摩尔折射率: 98.5674 cm^3
• 极化性: 38.052303 Å^3
• 极化表面积: 112.47 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.81
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 2