4,6-dimethyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 513043
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(nc(cc(n1)C)C)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1nc(nc(c1)C)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H25N5/c1-14-12-15(2)20-17(19-14)13-21-9-4-3-6-16(21)7-11-22-10-5-8-18-22/h5,8,10,12,16H,3-4,6-7,9,11,13H2,1-2H3
• InChIKey: USZQNFVNZKARBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 4,6-dimethyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36578783
• LogD (pH = 7.4): 1.7563459
• Log P: 1.913075
• 摩尔折射率: 99.6287 cm^3
• 极化性: 33.91681 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: 2.32
• LOG S: -2.36
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5