4,6-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 516564
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2c(cc(nc2)C)C)CC1)C
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-8-14(2)20-12-17(13)19(26)21-10-15-4-6-24(7-5-15)16-9-18(25)23(3)22-11-16/h8-9,11-12,15H,4-7,10H2,1-3H3,(H,21,26)
• InChIKey: FLABCCKEZYYSLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.469767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14604211
• LogD (pH = 7.4): 0.37038597
• Log P: 0.37424514
• 摩尔折射率: 102.3417 cm^3
• 极化性: 37.443066 Å^3
• 极化表面积: 77.9 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: 0.82
• LOG S: -2.49
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4