2-amino-6-cyclobutanecarbonyl-4-(1H-indol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 744847
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)C(=O)C2CCC2)c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]c3c1cccc3)CN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C22H21N5O/c23-10-15-20(16-11-25-18-7-2-1-6-14(16)18)17-12-27(22(28)13-4-3-5-13)9-8-19(17)26-21(15)24/h1-2,6-7,11,13,25H,3-5,8-9,12H2,(H2,24,26)
• InChIKey: YQKLIIHVQVUJJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.380163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.585173
• LogD (pH = 7.4): 2.5855515
• Log P: 2.5855565
• 摩尔折射率: 108.4052 cm^3
• 极化性: 43.071774 Å^3
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.8
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 2