2-amino-4-(3-fluoro-2-methylphenyl)-6-(oxolane-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 827512
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)C(=O)C1OCCC1)c1c(c(F)ccc1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1C)F)CN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C21H21FN4O2/c1-12-13(4-2-5-16(12)22)19-14(10-23)20(24)25-17-7-8-26(11-15(17)19)21(27)18-6-3-9-28-18/h2,4-5,18H,3,6-9,11H2,1H3,(H2,24,25)
• InChIKey: CLNYJNVDMGYODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-fluoro-2-methylphenyl)-6-(oxolane-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-fluoro-2-methylphenyl)-6-(oxolane-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-fluoro-2-methylphenyl)-6-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.157696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3614106
• LogD (pH = 7.4): 2.3621752
• Log P: 2.362185
• 摩尔折射率: 104.3158 cm^3
• 极化性: 39.948227 Å^3
• 极化表面积: 92.24 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.32
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 2