6-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 820787
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H24N4O4/c1-10(2)13-9-20(6-5-15(23)21(13)8-11-3-4-11)16(24)12-7-14(22)19-17(25)18-12/h7,10-11,13H,3-6,8-9H2,1-2H3,(H2,18,19,22,25)
• InChIKey: AIVMDAHKNSVXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3189364
• LogD (pH = 7.4): -0.33497444
• Log P: -0.31872684
• 摩尔折射率: 90.6772 cm^3
• 极化性: 34.549824 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.02
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4