2-(2,5-dimethylphenoxy)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 462568
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCC(Nc2ncccn2)CC1)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N1CCC(CC1)Nc1ncccn1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-5-6-15(2)18(13-14)26-16(3)19(25)24-11-7-17(8-12-24)23-20-21-9-4-10-22-20/h4-6,9-10,13,16-17H,7-8,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: DPTMHQMKILWICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
• 别名: N-{1-[2-(2,5-dimethylphenoxy)propanoyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.164623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5642676
• LogD (pH = 7.4): 2.5674696
• Log P: 2.5675106
• 摩尔折射率: 103.1228 cm^3
• 极化性: 38.69249 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: 2.65
• LOG S: -4.05
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5