N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 756640
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1nocc1)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H26N6O2/c1-25(16-19-8-14-29-24-19)20-4-3-18(15-22-20)21(28)26-11-5-17(6-12-26)7-13-27-10-2-9-23-27/h2-4,8-10,14-15,17H,5-7,11-13,16H2,1H3
• InChIKey: XJWTVFJMXIKCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-(3-isoxazolylmethyl)-N-methyl-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9091988
• LogD (pH = 7.4): 1.9903688
• Log P: 1.9915159
• 摩尔折射率: 122.9678 cm^3
• 极化性: 41.171394 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -4.84
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7