2,4,5-trimethyl-6-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 637673
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C16H23N5/c1-12-13(2)18-14(3)19-16(12)20-9-5-15(6-10-20)11-21-8-4-7-17-21/h4,7-8,15H,5-6,9-11H2,1-3H3
• InChIKey: RGWFQKNJVBTZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-6-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 2,4,5-trimethyl-6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine
• 别名: 2,4,5-trimethyl-6-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4083157
• LogD (pH = 7.4): 2.589313
• Log P: 2.6830714
• 摩尔折射率: 96.9639 cm^3
• 极化性: 31.608994 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.11
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3