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

• ChemBase编号: 628280
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)C(=O)C)c1c2c(cncc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1ccnc3)CN(CC2)C(=O)C
• InChI: InChI=1S/C20H17N5O/c1-12(26)25-8-6-18-17(11-25)19(16(9-21)20(22)24-18)15-4-2-3-13-10-23-7-5-14(13)15/h2-5,7,10H,6,8,11H2,1H3,(H2,22,24)
• InChIKey: KTDMUBRIWUNTKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.233711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9475342
• LogD (pH = 7.4): 1.0329984
• Log P: 1.0342339
• 摩尔折射率: 99.6118 cm^3
• 极化性: 39.681244 Å^3
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.65
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 1