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

• ChemBase编号: 361975
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2c(c(cc(n2)C)C)C#N)CC1)C
• Canonical SMILES: N#Cc1c(C)cc(nc1NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C19H24N6O/c1-13-8-14(2)23-19(17(13)10-20)21-11-15-4-6-25(7-5-15)16-9-18(26)24(3)22-12-16/h8-9,12,15H,4-7,11H2,1-3H3,(H,21,23)
• InChIKey: NPVZUPXMGNBKKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 104.5955 cm^3
• 极化性: 37.572086 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
• Acid pKa: 18.931488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1544365
• LogD (pH = 7.4): 1.222321
• Log P: 1.2232606

Provided by Chembridge

• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.65