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

• ChemBase编号: 758452
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)C(=O)C1OCCC1)c1c(ccs1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1sccc1C)CN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C19H20N4O2S/c1-11-5-8-26-17(11)16-12(9-20)18(21)22-14-4-6-23(10-13(14)16)19(24)15-3-2-7-25-15/h5,8,15H,2-4,6-7,10H2,1H3,(H2,21,22)
• InChIKey: OSWMQTPYCIVTSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.033463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9964586
• LogD (pH = 7.4): 1.996629
• Log P: 1.9966311
• 摩尔折射率: 100.9893 cm^3
• 极化性: 38.946465 Å^3
• 极化表面积: 92.24 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.07
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 2