2-amino-4-(5-fluoro-1-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 474924
• 分子式: C18H16FN5
• 平均质量: 321.3515432
• 单一同位素质量: 321.13897376
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)c2c(n(c1)C)ccc(c2)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c3c1cc(F)cc3)C)CNCC2
• InChI: InChI=1S/C18H16FN5/c1-24-9-14(11-6-10(19)2-3-16(11)24)17-12(7-20)18(21)23-15-4-5-22-8-13(15)17/h2-3,6,9,22H,4-5,8H2,1H3,(H2,21,23)
• InChIKey: VPMZDKSAPVIJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-fluoro-1-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-fluoro-1-methylindol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-fluoro-1-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.458818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98514324
• LogD (pH = 7.4): 0.360464
• Log P: 2.1176274
• 摩尔折射率: 91.9522 cm^3
• 极化性: 36.221474 Å^3
• 极化表面积: 79.66 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.92
• 极化表面积: 79.66 Å^2
• 可自由旋转的化学键: 1