N-ethyl-5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 650200
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N5O2/c1-5-21-19-22-12-15(13-23-19)18(26)24-10-11-25(20(2,3)14-24)16-6-8-17(27-4)9-7-16/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,21,22,23)
• InChIKey: XFSJALAKGONKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.31974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.11998
• LogD (pH = 7.4): 2.1336432
• Log P: 2.1338203
• 摩尔折射率: 108.5513 cm^3
• 极化性: 39.775803 Å^3
• 极化表面积: 70.59 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: 1.01
• LOG S: -2.76
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5