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

• ChemBase编号: 757065
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c12c(c3sc(cc3)C)c(c(nc1CCN(c1ncccn1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)C)CN(CC2)c1ncccn1
• InChI: InChI=1S/C18H16N6S/c1-11-3-4-15(25-11)16-12(9-19)17(20)23-14-5-8-24(10-13(14)16)18-21-6-2-7-22-18/h2-4,6-7H,5,8,10H2,1H3,(H2,20,23)
• InChIKey: IILYJSHGWMOYQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.364328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1014497
• LogD (pH = 7.4): 3.1048958
• Log P: 3.10494
• 摩尔折射率: 100.1023 cm^3
• 极化性: 37.430504 Å^3
• 极化表面积: 91.72 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: 3.86
• LOG S: -5.3
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 2