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

• ChemBase编号: 583876
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(c3oc(cc3)CC)c(c(nc1CCN(C2)C(=O)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CC)CN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-4-12-5-6-16(25-12)17-13(9-20)18(21)22-15-7-8-23(10-14(15)17)19(24)11(2)3/h5-6,11H,4,7-8,10H2,1-3H3,(H2,21,22)
• InChIKey: OTCCUGNPGUOAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-ethylfuran-2-yl)-6-(2-methylpropanoyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-ethylfuran-2-yl)-6-(2-methylpropanoyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-ethyl-2-furyl)-6-isobutyryl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.95495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2882206
• LogD (pH = 7.4): 2.2882812
• Log P: 2.288282
• 摩尔折射率: 96.5845 cm^3
• 极化性: 37.194725 Å^3
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.84
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 3