1-[4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 721968
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(C(=O)N2CC(CN(C(=O)C)CC2)O)nc(nc2c1CCCC2)N
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C16H23N5O3/c1-10(22)20-6-7-21(9-11(23)8-20)15(24)14-12-4-2-3-5-13(12)18-16(17)19-14/h11,23H,2-9H2,1H3,(H2,17,18,19)
• InChIKey: DBPKQLZUIKJTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-[(2-amino-5,6,7,8-tetrahydro-4-quinazolinyl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.47606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64705306
• LogD (pH = 7.4): -0.6467169
• Log P: -0.6467126
• 摩尔折射率: 89.2107 cm^3
• 极化性: 33.087902 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.43
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 1