3-{[4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-2-yl]amino}phenol

• ChemBase编号: 823289
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(N2CC(NCC2)c2ccccc2)cc(nc1Nc1cc(O)ccc1)C
• Canonical SMILES: Cc1nc(Nc2cccc(c2)O)nc(c1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-15-12-20(25-21(23-15)24-17-8-5-9-18(27)13-17)26-11-10-22-19(14-26)16-6-3-2-4-7-16/h2-9,12-13,19,22,27H,10-11,14H2,1H3,(H,23,24,25)
• InChIKey: JHFFNWWUOCJCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-2-yl]amino}phenol
• 别名: 3-{[4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-2-yl]amino}phenol

理论计算性质

JChem

• Acid pKa: 9.660406
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.12841246
• LogD (pH = 7.4): 2.7775578
• Log P: 3.741871
• 摩尔折射率: 107.5072 cm^3
• 极化性: 40.531082 Å^3
• 极化表面积: 73.31 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: 3
• Log P: 2.46
• LOG S: -3.39
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 4