2-amino-4-propyl-6-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 394138
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c(nc2c(c1CCC)CN(Cc1cnccc1)CC2)N)C#N
• Canonical SMILES: CCCc1c2CN(CCc2nc(c1C#N)N)Cc1cccnc1
• InChI: InChI=1S/C18H21N5/c1-2-4-14-15(9-19)18(20)22-17-6-8-23(12-16(14)17)11-13-5-3-7-21-10-13/h3,5,7,10H,2,4,6,8,11-12H2,1H3,(H2,20,22)
• InChIKey: VXOBXEGQDDVMCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.861319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31031105
• LogD (pH = 7.4): 1.9494365
• Log P: 2.2976692
• 摩尔折射率: 92.61 cm^3
• 极化性: 34.627132 Å^3
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -1.73
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 4