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

• ChemBase编号: 848683
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCc2ncccc2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)NCc1ccccn1
• InChI: InChI=1S/C22H26N6O/c29-22(28-14-4-2-7-20(28)10-15-27-13-5-12-26-27)18-8-9-21(24-16-18)25-17-19-6-1-3-11-23-19/h1,3,5-6,8-9,11-13,16,20H,2,4,7,10,14-15,17H2,(H,24,25)
• InChIKey: FGTOMZJVMMEKMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.903337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7915349
• LogD (pH = 7.4): 1.9070549
• Log P: 1.9087479
• 摩尔折射率: 124.8837 cm^3
• 极化性: 42.50187 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.59
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7