4-methoxy-6-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 831329
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(nc(c1)OC)N)N1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C17H23N5O2/c1-12-11-21(13-4-6-14(23-2)7-5-13)8-9-22(12)15-10-16(24-3)20-17(18)19-15/h4-7,10,12H,8-9,11H2,1-3H3,(H2,18,19,20)
• InChIKey: GXGYWPBXYOAYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyrimidin-2-amine
• 别名: 4-methoxy-6-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.348
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7402349
• LogD (pH = 7.4): 2.9266853
• Log P: 3.0360267
• 摩尔折射率: 96.3181 cm^3
• 极化性: 35.07461 Å^3
• 极化表面积: 76.74 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: 2.81
• LOG S: -4.0
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4