2-{[7-(2,1,3-benzoxadiazol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 675536
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(CN3CCc4c(ncnc4CC3)NCCO)cccc1non2
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)Cc1cccc2c1non2
• InChI: InChI=1S/C17H20N6O2/c24-9-6-18-17-13-4-7-23(8-5-14(13)19-11-20-17)10-12-2-1-3-15-16(12)22-25-21-15/h1-3,11,24H,4-10H2,(H,18,19,20)
• InChIKey: MNTCDXDTTYCQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(2,1,3-benzoxadiazol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[7-(2,1,3-benzoxadiazol-4-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-{[7-(2,1,3-benzoxadiazol-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585719
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8687365
• LogD (pH = 7.4): -0.07009026
• Log P: 0.8011348
• 摩尔折射率: 96.2408 cm^3
• 极化性: 36.06773 Å^3
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.66
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 5