2-(3-{1-[2-(1-methylpiperidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 461608
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1c(ccn1CCC1N(C)CCCC1)c1cc(c2ncccn2)ccc1
• Canonical SMILES: CN1CCCCC1CCn1ccc(n1)c1cccc(c1)c1ncccn1
• InChI: InChI=1S/C21H25N5/c1-25-13-3-2-8-19(25)9-14-26-15-10-20(24-26)17-6-4-7-18(16-17)21-22-11-5-12-23-21/h4-7,10-12,15-16,19H,2-3,8-9,13-14H2,1H3
• InChIKey: YGSSXSCIOYLIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(1-methylpiperidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 2-(3-{1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 2-(3-{1-[2-(1-methyl-2-piperidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16860424
• LogD (pH = 7.4): 1.3836545
• Log P: 3.7148027
• 摩尔折射率: 126.4977 cm^3
• 极化性: 42.10062 Å^3
• 极化表面积: 46.84 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: 3.59
• LOG S: -3.79
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5