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

• ChemBase编号: 708278
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(n(nc2C)C)nc(nc1N1Cc2c(OCCC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C19H23N5O2/c1-12-16-18(23(3)22-12)20-13(2)21-19(16)24-9-6-10-26-17-14(11-24)7-5-8-15(17)25-4/h5,7-8H,6,9-11H2,1-4H3
• InChIKey: SBBMSKWKPVJFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-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): 2.5108855
• LogD (pH = 7.4): 2.6079667
• Log P: 2.6093569
• 摩尔折射率: 112.2994 cm^3
• 极化性: 38.04107 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: 1.57
• LOG S: -5.16
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 2