N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 750456
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1c(N2CC(CNC(=O)c3c(nccc3)NC)CC2)cnn(c1=O)C
• Canonical SMILES: CNc1ncccc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N6O2/c1-18-16-14(4-3-6-19-16)17(25)20-9-12-5-7-23(11-12)13-8-15(24)22(2)21-10-13/h3-4,6,8,10,12H,5,7,9,11H2,1-2H3,(H,18,19)(H,20,25)
• InChIKey: HVEBKYUSVMYWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(methylamino)pyridine-3-carboxamide
• 别名: 2-(methylamino)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.258844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.178058
• LogD (pH = 7.4): 0.039968673
• Log P: 0.043677293
• 摩尔折射率: 98.5165 cm^3
• 极化性: 35.077644 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.5
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5