2-amino-6-benzyl-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 664097
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c12c(nc(c(c1c1occc1)C#N)N)C(CN(C2)Cc1ccccc1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccco1)CN(CC2C)Cc1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-14-11-25(12-15-6-3-2-4-7-15)13-17-19(18-8-5-9-26-18)16(10-22)21(23)24-20(14)17/h2-9,14H,11-13H2,1H3,(H2,23,24)
• InChIKey: JLGOXGPWUKDNKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.18047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4260685
• LogD (pH = 7.4): 3.0397432
• Log P: 3.3632412
• 摩尔折射率: 102.6253 cm^3
• 极化性: 39.770752 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: 3.91
• LOG S: -4.31
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3