2-hydroxy-1-(4-{[3-(1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one

• ChemBase编号: 723885
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(ncnc1CCN(C(=O)CO)CC2)NCCCn1cncc1
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)ncnc2NCCCn1cncc1
• InChI: InChI=1S/C16H22N6O2/c23-10-15(24)22-7-2-13-14(3-8-22)19-11-20-16(13)18-4-1-6-21-9-5-17-12-21/h5,9,11-12,23H,1-4,6-8,10H2,(H,18,19,20)
• InChIKey: HHGBPSLBFJCRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-(4-{[3-(1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 2-hydroxy-1-(4-{[3-(imidazol-1-yl)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 2-(4-{[3-(1H-imidazol-1-yl)propyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7973045
• LogD (pH = 7.4): -1.2761697
• Log P: -1.2067261
• 摩尔折射率: 92.0384 cm^3
• 极化性: 33.720917 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.54
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6