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

• ChemBase编号: 615887
• 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(CCn1nccc1)C)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC12CC3CC(C2)CC(C1)C3)CCn1cccn1
• InChI: InChI=1S/C23H31N5O2/c1-27(7-8-28-6-2-5-24-28)15-19-3-4-20(21(29)25-19)22(30)26-23-12-16-9-17(13-23)11-18(10-16)14-23/h2-6,16-18H,7-15H2,1H3,(H,25,29)(H,26,30)
• InChIKey: SEZXUEUJNZWQAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6901045
• LogD (pH = 7.4): 0.90315074
• Log P: 1.2057351
• 摩尔折射率: 128.5373 cm^3
• 极化性: 44.439266 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -4.34
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 7