2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}phenol

• ChemBase编号: 825066
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1N1CCN(CC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H25N5O/c1-13-14(2)19-18(21(3)4)20-17(13)23-11-9-22(10-12-23)15-7-5-6-8-16(15)24/h5-8,24H,9-12H2,1-4H3
• InChIKey: HSMYIQCDEWXMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}phenol
• 别名: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}phenol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.19898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9691805
• LogD (pH = 7.4): 3.2954094
• Log P: 3.6185327
• 摩尔折射率: 100.0012 cm^3
• 极化性: 36.001045 Å^3
• 极化表面积: 55.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.25
• 极化表面积: 55.73 Å^2