4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5-methylpyrimidin-2-amine

• ChemBase编号: 650275
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(ncc1C)N)N1CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)c1nc(N)ncc1C
• InChI: InChI=1S/C18H25N5O/c1-13-11-20-17(19)21-16(13)22-8-9-23(18(2,3)12-22)14-6-5-7-15(10-14)24-4/h5-7,10-11H,8-9,12H2,1-4H3,(H2,19,20,21)
• InChIKey: DDNWULDQRNEXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5-methylpyrimidin-2-amine
• 别名: 4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.620558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1644068
• LogD (pH = 7.4): 3.2339191
• Log P: 3.3932385
• 摩尔折射率: 99.2208 cm^3
• 极化性: 36.149937 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.0
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3