5-ethyl-N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 769835
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(nc(ncc1CC)C)N(CC1N(C)CCCC1)C
• Canonical SMILES: CCc1cnc(nc1N(CC1CCCCN1C)C)C
• InChI: InChI=1S/C15H26N4/c1-5-13-10-16-12(2)17-15(13)19(4)11-14-8-6-7-9-18(14)3/h10,14H,5-9,11H2,1-4H3
• InChIKey: OPOXBNFANZAVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]pyrimidin-4-amine
• 别名: 5-ethyl-N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28259313
• LogD (pH = 7.4): 1.8627815
• Log P: 3.1604388
• 摩尔折射率: 81.5623 cm^3
• 极化性: 30.57895 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.04
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4