1-{1-[6-(6-aminopyridin-3-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 466532
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cnc(c3cnc(N)cc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccc(nc1)N)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)10-19(26)17-4-3-9-25(13-17)21(27)16-5-7-18(23-12-16)15-6-8-20(22)24-11-15/h5-8,11-12,14,17H,3-4,9-10,13H2,1-2H3,(H2,22,24)
• InChIKey: GWMDOEBQOWJOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(6-aminopyridin-3-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(6-aminopyridin-3-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-{1-[(6'-amino-2,3'-bipyridin-5-yl)carbonyl]piperidin-3-yl}-3-methylbutan-1-one

理论计算性质

JChem

• 极化性: 41.21362 Å^3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.924574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.106116
• LogD (pH = 7.4): 2.6118515
• Log P: 2.625268
• 摩尔折射率: 105.9496 cm^3

Provided by Chembridge

• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.99