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

• ChemBase编号: 380229
• 分子式: C19H15ClN4O
• 平均质量: 350.8016
• 单一同位素质量: 350.0934388
• SMILES: c12c(c(c(nc1CCN(C2)c1ccc(cc1)Cl)N)C#N)c1cocc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cocc1)CN(CC2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H15ClN4O/c20-13-1-3-14(4-2-13)24-7-5-17-16(10-24)18(12-6-8-25-11-12)15(9-21)19(22)23-17/h1-4,6,8,11H,5,7,10H2,(H2,22,23)
• InChIKey: DPGBGADCLQHTKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.44173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.668226
• LogD (pH = 7.4): 3.6709113
• Log P: 3.6709456
• 摩尔折射率: 98.864 cm^3
• 极化性: 37.51981 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.64
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 2