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

• ChemBase编号: 591828
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(nc(cc1NC1CCN(C(=O)C(C)C)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1cc(C)nc(n1)c1ccccc1)C(C)C
• InChI: InChI=1S/C20H26N4O/c1-14(2)20(25)24-11-9-17(10-12-24)22-18-13-15(3)21-19(23-18)16-7-5-4-6-8-16/h4-8,13-14,17H,9-12H2,1-3H3,(H,21,22,23)
• InChIKey: QHQLCRVOLHRQFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.97974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4792476
• LogD (pH = 7.4): 3.2832408
• Log P: 3.3146496
• 摩尔折射率: 112.1559 cm^3
• 极化性: 38.77265 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.59
• LOG S: -3.88
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4