2-(1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 662711
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(N2CC(N(CC2)C)CCO)c(c(ncn1)Oc1c(nccc1)C)C
• Canonical SMILES: OCCC1CN(CCN1C)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C18H25N5O2/c1-13-17(23-9-8-22(3)15(11-23)6-10-24)20-12-21-18(13)25-16-5-4-7-19-14(16)2/h4-5,7,12,15,24H,6,8-11H2,1-3H3
• InChIKey: JRGQKPPPAPATQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperazin-2-yl)ethanol
• 别名: 2-(1-methyl-4-{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5383324
• LogD (pH = 7.4): 1.2780495
• Log P: 1.550845
• 摩尔折射率: 98.3725 cm^3
• 极化性: 36.95347 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.74
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5