1-{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 378137
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-22-21-23-13-18(14-24-21)20(27)25-12-6-9-17(15-25)19(26)11-10-16-7-4-3-5-8-16/h3-5,7-8,13-14,17H,2,6,9-12,15H2,1H3,(H,22,23,24)
• InChIKey: DYLHIDIRUAUITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-(1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-3-piperidinyl)-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 15.321596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.693565
• LogD (pH = 7.4): 2.693651
• Log P: 2.6936522
• 摩尔折射率: 107.5844 cm^3
• 极化性: 39.869118 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.69
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7