1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 779634
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCN(CC1)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H25N5O/c1-14-19-20(22-15(2)23-21(19)27-24-14)26-11-9-25(10-12-26)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,18H,7-13H2,1-2H3
• InChIKey: RNRYLNOYJWSIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 3,6-dimethyl-4-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9684229
• LogD (pH = 7.4): 2.7526686
• Log P: 3.836954
• 摩尔折射率: 107.4011 cm^3
• 极化性: 40.28995 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.58
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2