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

• ChemBase编号: 534579
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c(c3oc(cc3)CC)c(c(nc1CCN(C2)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CC)CN(CC2)C(C)C
• InChI: InChI=1S/C18H22N4O/c1-4-12-5-6-16(23-12)17-13(9-19)18(20)21-15-7-8-22(11(2)3)10-14(15)17/h5-6,11H,4,7-8,10H2,1-3H3,(H2,20,21)
• InChIKey: INPBPCULEVRVNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.217075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.026108474
• LogD (pH = 7.4): 1.7984154
• Log P: 2.5912485
• 摩尔折射率: 92.2793 cm^3
• 极化性: 35.607044 Å^3
• 极化表面积: 79.08 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: 3.86
• LOG S: -4.02
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3