4-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyrimidine

• ChemBase编号: 508720
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(c([nH]nc1C)C)CN1CCC(c2ncncc2)CC1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCC(CC1)c1ccncn1)C
• InChI: InChI=1S/C15H21N5/c1-11-14(12(2)19-18-11)9-20-7-4-13(5-8-20)15-3-6-16-10-17-15/h3,6,10,13H,4-5,7-9H2,1-2H3,(H,18,19)
• InChIKey: PDXVUVYWHMCMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 4-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyrimidine
• 别名: 4-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 15.047313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.825023
• LogD (pH = 7.4): -0.06862383
• Log P: 1.02732
• 摩尔折射率: 81.0813 cm^3
• 极化性: 30.228863 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.75
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3