5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 621276
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H22N6O/c27-20(18-14-22-19(23-15-18)17-3-1-7-21-13-17)25-10-4-16(5-11-25)6-12-26-9-2-8-24-26/h1-3,7-9,13-16H,4-6,10-12H2
• InChIKey: NHLXMDRETMVUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• 别名: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3509942
• LogD (pH = 7.4): 1.3593379
• Log P: 1.3594455
• 摩尔折射率: 124.7687 cm^3
• 极化性: 39.242683 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.16
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5