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

• ChemBase编号: 504054
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c2c(onc2C)ncn1)N1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C20H25N5O3/c1-14-18-19(21-13-22-20(18)28-23-14)25-8-7-24(16(12-25)6-9-26)11-15-4-3-5-17(10-15)27-2/h3-5,10,13,16,26H,6-9,11-12H2,1-2H3
• InChIKey: YLZPGRYCWTUKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-yl}ethanol
• 别名: 2-[1-(3-methoxybenzyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5205045
• LogD (pH = 7.4): 1.1199821
• Log P: 1.4780385
• 摩尔折射率: 107.732 cm^3
• 极化性: 40.716404 Å^3
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.63
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 6