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

• ChemBase编号: 703138
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H25N5O/c1-21(2)17-8-7-15(14-19-17)18(24)23-12-4-3-6-16(23)9-13-22-11-5-10-20-22/h5,7-8,10-11,14,16H,3-4,6,9,12-13H2,1-2H3
• InChIKey: IRPZAZRYHWCQGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8553238
• LogD (pH = 7.4): 1.9543093
• Log P: 1.955741
• 摩尔折射率: 107.185 cm^3
• 极化性: 35.65162 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -4.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4