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

• ChemBase编号: 472589
• 分子式: C20H16F2N4O
• 平均质量: 366.3640464
• 单一同位素质量: 366.12921759
• SMILES: c12c(c(c(nc1CCN(C2)Cc1occc1)N)C#N)c1cc(cc(c1)F)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(F)cc(c1)F)CN(CC2)Cc1ccco1
• InChI: InChI=1S/C20H16F2N4O/c21-13-6-12(7-14(22)8-13)19-16(9-23)20(24)25-18-3-4-26(11-17(18)19)10-15-2-1-5-27-15/h1-2,5-8H,3-4,10-11H2,(H2,24,25)
• InChIKey: XZMNNNBIVCLYTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.498276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4704509
• LogD (pH = 7.4): 2.918725
• Log P: 3.1056588
• 摩尔折射率: 98.4836 cm^3
• 极化性: 37.217163 Å^3
• 极化表面积: 79.08 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.99
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3