2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 391528
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c12c(c(c(nc1CCN(C2)C)N)C#N)c1cnc(N(C)C)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(nc1)N(C)C)CN(CC2)C
• InChI: InChI=1S/C17H20N6/c1-22(2)15-5-4-11(9-20-15)16-12(8-18)17(19)21-14-6-7-23(3)10-13(14)16/h4-5,9H,6-7,10H2,1-3H3,(H2,19,21)
• InChIKey: HRTSIQJHAQCFRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.488682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9337202
• LogD (pH = 7.4): 0.24754474
• Log P: 1.5203642
• 摩尔折射率: 93.6325 cm^3
• 极化性: 35.37084 Å^3
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.47
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 2