2-{1-[(3,4-difluorophenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 582494
• 分子式: C19H21F2N5O2
• 平均质量: 389.3991464
• 单一同位素质量: 389.16633138
• SMILES: c1(c2c(onc2C)ncn1)N1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C19H21F2N5O2/c1-12-17-18(22-11-23-19(17)28-24-12)26-6-5-25(14(10-26)4-7-27)9-13-2-3-15(20)16(21)8-13/h2-3,8,11,14,27H,4-7,9-10H2,1H3
• InChIKey: OBROAQDODIUNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8047881
• LogD (pH = 7.4): 1.8594952
• Log P: 1.9211137
• 摩尔折射率: 101.7016 cm^3
• 极化性: 37.61196 Å^3
• 极化表面积: 78.52 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: 0.85
• LOG S: -1.76
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5