5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-(pyridin-2-ylmethyl)pyridin-2-amine

• ChemBase编号: 767673
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccccn1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H24N6O/c28-21(26-12-7-17(8-13-26)16-27-11-3-10-25-27)18-5-6-20(23-14-18)24-15-19-4-1-2-9-22-19/h1-6,9-11,14,17H,7-8,12-13,15-16H2,(H,23,24)
• InChIKey: VSWGOUUXLGVWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-(pyridin-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-(pyridin-2-ylmethyl)pyridin-2-amine
• 别名: 5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-(2-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.907455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2898713
• LogD (pH = 7.4): 1.4057188
• Log P: 1.4074173
• 摩尔折射率: 120.4561 cm^3
• 极化性: 40.58227 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.76
• LOG S: -5.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6