7-chloro-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 666105
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: c12c(N3Cc4c(OCC3)ccc(c4)Cl)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCOc3c(C2)cc(Cl)cc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H18ClN5O2/c1-22-16-13(8-19-22)17(21-15(20-16)10-24-2)23-5-6-25-14-4-3-12(18)7-11(14)9-23/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: WJBOLDHURYBAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8656132
• LogD (pH = 7.4): 2.8662677
• Log P: 2.866276
• 摩尔折射率: 107.6375 cm^3
• 极化性: 36.4203 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.95
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3