2-({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 695166
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2c(C#N)cccn2)CC1)C
• Canonical SMILES: N#Cc1cccnc1NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N6O/c1-22-16(24)9-15(12-21-22)23-7-4-13(5-8-23)11-20-17-14(10-18)3-2-6-19-17/h2-3,6,9,12-13H,4-5,7-8,11H2,1H3,(H,19,20)
• InChIKey: APBGQCSJURIPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-({[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}amino)pyridine-3-carbonitrile
• 别名: 2-({[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.582205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5770495
• LogD (pH = 7.4): 0.57845116
• Log P: 0.57846904
• 摩尔折射率: 94.9628 cm^3
• 极化性: 34.048523 Å^3
• 极化表面积: 84.62 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4