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

• ChemBase编号: 639701
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCC(=C)C)cc1
• Canonical SMILES: CC(=C)CNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H27N5O/c1-16(2)14-21-19-8-7-17(15-22-19)20(26)25-12-4-3-6-18(25)9-13-24-11-5-10-23-24/h5,7-8,10-11,15,18H,1,3-4,6,9,12-14H2,2H3,(H,21,22)
• InChIKey: ZTESXWNRZUAZNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.402664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1773438
• LogD (pH = 7.4): 2.29337
• Log P: 2.2950864
• 摩尔折射率: 116.3949 cm^3
• 极化性: 39.09054 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7