2-amino-4-(3,5-dimethyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 563583
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1oc3c(c1C)cc(cc3)C)CNCC2
• InChI: InChI=1S/C19H18N4O/c1-10-3-4-16-12(7-10)11(2)18(24-16)17-13(8-20)19(21)23-15-5-6-22-9-14(15)17/h3-4,7,22H,5-6,9H2,1-2H3,(H2,21,23)
• InChIKey: OALCYOGZWVJKSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.206392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32628807
• LogD (pH = 7.4): 1.0605062
• Log P: 2.7584546
• 摩尔折射率: 94.5536 cm^3
• 极化性: 37.55785 Å^3
• 极化表面积: 87.87 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: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.8
• 极化表面积: 87.87 Å^2
• 可自由旋转的化学键: 1