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

• ChemBase编号: 584365
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C21H26N6O2/c1-25(16-18-9-14-29-24-18)20-7-6-17(15-22-20)21(28)27-12-3-2-5-19(27)8-13-26-11-4-10-23-26/h4,6-7,9-11,14-15,19H,2-3,5,8,12-13,16H2,1H3
• InChIKey: VMIGHWKIBZIJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-{2-[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-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-(3-isoxazolylmethyl)-N-methyl-5-({2-[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): 2.044163
• LogD (pH = 7.4): 2.1250882
• Log P: 2.1262314
• 摩尔折射率: 122.7174 cm^3
• 极化性: 41.24933 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: 1.7
• LOG S: -4.55
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7