2-{4-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}phenol

• ChemBase编号: 719473
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nc(cc1N1CCN(c2c(O)cccc2)CC1)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C19H25N5O2/c1-15-14-18(21-19(20-15)24-10-12-26-13-11-24)23-8-6-22(7-9-23)16-4-2-3-5-17(16)25/h2-5,14,25H,6-13H2,1H3
• InChIKey: YHRQGXNJRGJEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}phenol
• 别名: 2-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 10.19925
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1796445
• LogD (pH = 7.4): 2.4920652
• Log P: 2.886611
• 摩尔折射率: 104.0345 cm^3
• 极化性: 37.894566 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.78
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 3