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

• ChemBase编号: 769455
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c12c(c(c(nc1CCN(C2)Cc1ncccc1)N)C#N)c1cnc(nc1)CC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)CC)CN(CC2)Cc1ccccn1
• InChI: InChI=1S/C21H21N7/c1-2-19-25-10-14(11-26-19)20-16(9-22)21(23)27-18-6-8-28(13-17(18)20)12-15-5-3-4-7-24-15/h3-5,7,10-11H,2,6,8,12-13H2,1H3,(H2,23,27)
• InChIKey: YXEBJCQEWYLMNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.420145
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.50736874
• LogD (pH = 7.4): 1.8721381
• Log P: 2.016799
• 摩尔折射率: 108.8964 cm^3
• 极化性: 41.96275 Å^3
• 极化表面积: 104.61 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -0.79
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 4