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

• ChemBase编号: 384602
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(ncnc1CCN(C(=O)c1cc3c(occ3)cc1)CC2)NCCO
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C19H20N4O3/c24-9-6-20-18-15-3-7-23(8-4-16(15)21-12-22-18)19(25)14-1-2-17-13(11-14)5-10-26-17/h1-2,5,10-12,24H,3-4,6-9H2,(H,20,21,22)
• InChIKey: VESHPPIRWDOTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(1-benzofuran-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[7-(1-benzofuran-5-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-{[7-(1-benzofuran-5-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91148454
• LogD (pH = 7.4): 0.9660875
• Log P: 0.9668312
• 摩尔折射率: 99.3342 cm^3
• 极化性: 37.418953 Å^3
• 极化表面积: 91.49 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: 0.82
• LOG S: -2.47
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4