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

• ChemBase编号: 376868
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c2ccn(c2ccc1)CC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1ccn3CC)CNCC2
• InChI: InChI=1S/C19H19N5/c1-2-24-9-7-12-13(4-3-5-17(12)24)18-14(10-20)19(21)23-16-6-8-22-11-15(16)18/h3-5,7,9,22H,2,6,8,11H2,1H3,(H2,21,23)
• InChIKey: WLVYJZANTJELTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.494242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7729321
• LogD (pH = 7.4): 0.5680464
• Log P: 2.3317332
• 摩尔折射率: 96.4844 cm^3
• 极化性: 38.49318 Å^3
• 极化表面积: 79.66 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.22
• 极化表面积: 79.66 Å^2
• 可自由旋转的化学键: 2