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

• ChemBase编号: 843843
• 分子式: C19H15N5OS
• 平均质量: 361.4203
• 单一同位素质量: 361.09973113
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)c1ccncc1)N)C#N)c1sccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccs1)CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H15N5OS/c20-10-13-17(16-2-1-9-26-16)14-11-24(8-5-15(14)23-18(13)21)19(25)12-3-6-22-7-4-12/h1-4,6-7,9H,5,8,11H2,(H2,21,23)
• InChIKey: WEOZMAKLBNMKFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.09549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6731262
• LogD (pH = 7.4): 1.6760423
• Log P: 1.6760796
• 摩尔折射率: 100.722 cm^3
• 极化性: 38.332947 Å^3
• 极化表面积: 95.9 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: 1.5
• LOG S: -3.38
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 2