5-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 498877
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(N3Cc4c(OCCC3)c(OC)ccc4)nc(nc1n(nc2)C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C18H21N5O2/c1-12-20-17-14(10-19-22(17)2)18(21-12)23-8-5-9-25-16-13(11-23)6-4-7-15(16)24-3/h4,6-7,10H,5,8-9,11H2,1-3H3
• InChIKey: QEIQYTYEAOUJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2681277
• LogD (pH = 7.4): 2.4065425
• Log P: 2.4086292
• 摩尔折射率: 107.7079 cm^3
• 极化性: 36.281025 Å^3
• 极化表面积: 65.3 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: 1.11
• LOG S: -2.62
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 2