N-(adamantan-2-yl)-6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 840212
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1cn(nc1)C)C)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C23H31N5O2/c1-27(11-16-10-24-28(2)12-16)13-19-3-4-20(22(29)25-19)23(30)26-21-17-6-14-5-15(8-17)9-18(21)7-14/h3-4,10,12,14-15,17-18,21H,5-9,11,13H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: FDCRODWIYPMLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-yl)-6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-yl)-6-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-2-adamantyl-6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.167673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.117021896
• LogD (pH = 7.4): 1.1123018
• Log P: 1.2128835
• 摩尔折射率: 128.8943 cm^3
• 极化性: 44.435356 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -4.22
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6