5-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]pyrimidine

• ChemBase编号: 775486
• 分子式: C16H19N3
• 平均质量: 253.34216
• 单一同位素质量: 253.15789762
• SMILES: c1(c2cncnc2)cc(CN2CCCC2)cc(c1)C
• Canonical SMILES: Cc1cc(CN2CCCC2)cc(c1)c1cncnc1
• InChI: InChI=1S/C16H19N3/c1-13-6-14(11-19-4-2-3-5-19)8-15(7-13)16-9-17-12-18-10-16/h6-10,12H,2-5,11H2,1H3
• InChIKey: JEUFEAZIWDICJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]pyrimidine
• IUPAC传统名: 5-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]pyrimidine
• 别名: 5-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7892154
• LogD (pH = 7.4): 0.5954171
• Log P: 2.5575764
• 摩尔折射率: 78.9834 cm^3
• 极化性: 31.339508 Å^3
• 极化表面积: 29.02 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: 2.06
• LOG S: -1.8
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3