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

• ChemBase编号: 532289
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H29N5O/c1-13-18-19(22-14(2)23-20(18)27-24-13)25-3-5-26(6-4-25)21-10-15-7-16(11-21)9-17(8-15)12-21/h15-17H,3-12H2,1-2H3
• InChIKey: ISLCNLSBFGQCDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.89

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20028993
• LogD (pH = 7.4): 1.2871763
• Log P: 3.2313123
• 摩尔折射率: 106.0695 cm^3
• 极化性: 40.44436 Å^3
• 极化表面积: 58.29 Å^2