2-amino-6-cyclopropanecarbonyl-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 568493
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(c3oc(cc3)CO)c(c(nc1CCN(C(=O)C1CC1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H18N4O3/c19-7-12-16(15-4-3-11(9-23)25-15)13-8-22(18(24)10-1-2-10)6-5-14(13)21-17(12)20/h3-4,10,23H,1-2,5-6,8-9H2,(H2,20,21)
• InChIKey: PYCWMAYBAFTZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropanecarbonyl-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropanecarbonyl-4-[5-(hydroxymethyl)furan-2-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(cyclopropylcarbonyl)-4-[5-(hydroxymethyl)-2-furyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.74085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25507823
• LogD (pH = 7.4): 0.255123
• Log P: 0.25512376
• 摩尔折射率: 91.802 cm^3
• 极化性: 35.332977 Å^3
• 极化表面积: 116.38 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.55
• 极化表面积: 116.38 Å^2
• 可自由旋转的化学键: 3