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

• ChemBase编号: 580551
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(ncc(cn1)CC)N(CC1N(C)CCCC1)C
• Canonical SMILES: CCc1cnc(nc1)N(CC1CCCCN1C)C
• InChI: InChI=1S/C14H24N4/c1-4-12-9-15-14(16-10-12)18(3)11-13-7-5-6-8-17(13)2/h9-10,13H,4-8,11H2,1-3H3
• InChIKey: NMTKZSVNHXYJAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26765168
• LogD (pH = 7.4): 1.4512784
• Log P: 2.7233331
• 摩尔折射率: 76.5704 cm^3
• 极化性: 28.816532 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: 3.07
• LOG S: -2.63
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4