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

• ChemBase编号: 358425
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(N3Cc4c(OCCC3)c(OC)ccc4)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCOc3c(C2)cccc3OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H25N5O2/c1-4-7-17-22-19-15(12-21-24(19)2)20(23-17)25-10-6-11-27-18-14(13-25)8-5-9-16(18)26-3/h5,8-9,12H,4,6-7,10-11,13H2,1-3H3
• InChIKey: ZJLRBVGPXJUQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-(1-methyl-6-propyl-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): 3.3861535
• LogD (pH = 7.4): 3.4765537
• Log P: 3.4778383
• 摩尔折射率: 116.9358 cm^3
• 极化性: 39.960186 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -5.63
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4