6-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 848071
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c([nH]nc1C)C)CNc1ncc(C(=O)NCCCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1c(C)n[nH]c1C)NCCCc1ccccn1
• InChI: InChI=1S/C20H24N6O/c1-14-18(15(2)26-25-14)13-24-19-9-8-16(12-23-19)20(27)22-11-5-7-17-6-3-4-10-21-17/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: IYQOGLVGCZHPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.491764
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2007107
• LogD (pH = 7.4): 1.3682417
• Log P: 1.3706605
• 摩尔折射率: 107.8126 cm^3
• 极化性: 39.388454 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.46
• LOG S: -2.66
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8