3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 687211
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(c(cnc1C)CC)NCCC(=O)N1CCC(CC1)C
• Canonical SMILES: CCc1cnc(nc1NCCC(=O)N1CCC(CC1)C)C
• InChI: InChI=1S/C16H26N4O/c1-4-14-11-18-13(3)19-16(14)17-8-5-15(21)20-9-6-12(2)7-10-20/h11-12H,4-10H2,1-3H3,(H,17,18,19)
• InChIKey: OLWCTCGKAHKLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: 5-ethyl-2-methyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4097894
• LogD (pH = 7.4): 2.129663
• Log P: 2.155221
• 摩尔折射率: 86.5864 cm^3
• 极化性: 32.09982 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5