4-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 609065
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCN(CC(C1)O)C(=O)C)C
• InChI: InChI=1S/C16H24N4O4/c1-10(2)6-12-7-14(18-16(24)17-12)15(23)20-5-4-19(11(3)21)8-13(22)9-20/h7,10,13,22H,4-6,8-9H2,1-3H3,(H,17,18,24)
• InChIKey: MYAGQNFPTZAISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)carbonyl]-6-isobutyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.627783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89049464
• LogD (pH = 7.4): -0.89273566
• Log P: -0.89046586
• 摩尔折射率: 88.7423 cm^3
• 极化性: 33.56468 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.09
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3