1-(4-{[(6-methoxypyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 366678
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)C(C)C)CCC(CNc2ncnc(c2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)NCC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)15(20)19-6-4-12(5-7-19)9-16-13-8-14(21-3)18-10-17-13/h8,10-12H,4-7,9H2,1-3H3,(H,16,17,18)
• InChIKey: WMMDWDLCQOUGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(6-methoxypyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[(6-methoxypyrimidin-4-yl)amino]methyl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: N-[(1-isobutyrylpiperidin-4-yl)methyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.74602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.417246
• LogD (pH = 7.4): 1.510253
• Log P: 1.5115807
• 摩尔折射率: 83.748 cm^3
• 极化性: 31.107094 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.67
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5