1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(2-amino-4,6-dimethylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 583612
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(CC(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H26N4O2/c1-14-18(15(2)24-20(22)23-14)13-19(27)25-11-9-21(10-12-25,16(3)26)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3,(H2,22,23,24)
• InChIKey: XZARWNNFEALISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(2-amino-4,6-dimethylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(2-amino-4,6-dimethylpyrimidin-5-yl)ethanone
• 别名: 1-{1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.968483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3618909
• LogD (pH = 7.4): 1.5304004
• Log P: 1.5330482
• 摩尔折射率: 106.0039 cm^3
• 极化性: 39.922897 Å^3
• 极化表面积: 89.18 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.44
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 4