1-[3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 850937
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O4/c24-16-13-21(12-15-4-2-1-3-5-15)10-11-23(14-16)18(26)7-9-22-8-6-17(25)20-19(22)27/h1-6,8,16,24H,7,9-14H2,(H,20,25,27)
• InChIKey: WYFAPPRXPVHLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-oxopropyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-oxopropyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.765826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5225177
• LogD (pH = 7.4): -0.8171894
• Log P: -0.3349516
• 摩尔折射率: 99.8908 cm^3
• 极化性: 38.37908 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.76
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 5