4,5-dimethyl-6-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 864366
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n1c(c(c(nc1N1CCCC1)C)C)N1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCN(CC1)c1ncccn1)N1CCCC1
• InChI: InChI=1S/C18H25N7/c1-14-15(2)21-18(24-8-3-4-9-24)22-16(14)23-10-12-25(13-11-23)17-19-6-5-7-20-17/h5-7H,3-4,8-13H2,1-2H3
• InChIKey: RVCLKTATAYWDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4,5-dimethyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4665835
• LogD (pH = 7.4): 2.7953112
• Log P: 3.0831711
• 摩尔折射率: 102.1716 cm^3
• 极化性: 36.566982 Å^3
• 极化表面积: 61.28 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: 0
• Log P: 2.71
• LOG S: -3.99
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3