2-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 583095
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12nc(oc1ncnc2NCC1(N2CCOCC2)CCCCCC1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-14-22-15-16(20-13-21-17(15)25-14)19-12-18(6-4-2-3-5-7-18)23-8-10-24-11-9-23/h13H,2-12H2,1H3,(H,19,20,21)
• InChIKey: MTKGWPONBAYHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.607005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43069407
• LogD (pH = 7.4): 1.3161192
• Log P: 1.9218695
• 摩尔折射率: 96.8864 cm^3
• 极化性: 37.15584 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.79
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 4