2-amino-4-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 713606
• 分子式: C16H14F2N4O
• 平均质量: 316.3053664
• 单一同位素质量: 316.11356753
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(OC(F)F)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1OC(F)F)CNCC2
• InChI: InChI=1S/C16H14F2N4O/c17-16(18)23-13-4-2-1-3-9(13)14-10(7-19)15(20)22-12-5-6-21-8-11(12)14/h1-4,16,21H,5-6,8H2,(H2,20,22)
• InChIKey: VLUBPVCAPHXTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.440025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67978024
• LogD (pH = 7.4): 0.6692499
• Log P: 2.4215744
• 摩尔折射率: 82.2247 cm^3
• 极化性: 31.521734 Å^3
• 极化表面积: 83.96 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.35
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 3