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

• ChemBase编号: 370309
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c12c(c(c(nc1CCN(C2)Cc1ccccc1)N)C#N)C1CCN(CC1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CCN(CC1)C)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C22H27N5/c1-26-10-7-17(8-11-26)21-18(13-23)22(24)25-20-9-12-27(15-19(20)21)14-16-5-3-2-4-6-16/h2-6,17H,7-12,14-15H2,1H3,(H2,24,25)
• InChIKey: IREMSYOUFXEQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.818497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1107194
• LogD (pH = 7.4): 1.2642301
• Log P: 2.600896
• 摩尔折射率: 111.2394 cm^3
• 极化性: 41.8644 Å^3
• 极化表面积: 69.18 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: 2.89
• LOG S: -3.56
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 3