2-amino-4-(4,5-dimethylfuran-2-yl)-6-(pyridine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 340574
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12c(c3oc(c(c3)C)C)c(c(nc1CCN(C(=O)c1cnccc1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1oc(c(c1)C)C)CN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H19N5O2/c1-12-8-18(28-13(12)2)19-15(9-22)20(23)25-17-5-7-26(11-16(17)19)21(27)14-4-3-6-24-10-14/h3-4,6,8,10H,5,7,11H2,1-2H3,(H2,23,25)
• InChIKey: GQEMAZUIILHGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4,5-dimethylfuran-2-yl)-6-(pyridine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4,5-dimethylfuran-2-yl)-6-(pyridine-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(4,5-dimethyl-2-furyl)-6-(3-pyridinylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.954649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6671796
• LogD (pH = 7.4): 1.6720978
• Log P: 1.6721609
• 摩尔折射率: 106.4139 cm^3
• 极化性: 40.07269 Å^3
• 极化表面积: 109.04 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.9
• 极化表面积: 109.04 Å^2
• 可自由旋转的化学键: 2