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

• ChemBase编号: 603726
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c12c(ncnc1CCN(C(=O)C1OCCCC1)CC2)NCCO
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)C1CCCCO1
• InChI: InChI=1S/C16H24N4O3/c21-9-6-17-15-12-4-7-20(8-5-13(12)18-11-19-15)16(22)14-3-1-2-10-23-14/h11,14,21H,1-10H2,(H,17,18,19)
• InChIKey: WAPFULMIXNWMGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21361303
• LogD (pH = 7.4): -0.15900943
• Log P: -0.15826578
• 摩尔折射率: 88.1633 cm^3
• 极化性: 32.882233 Å^3
• 极化表面积: 87.58 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: 2
• Log P: -0.09
• LOG S: -2.77
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4