5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 586970
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c1-3-16-12-23(13-17-14(2)21-20(27)22-19(17)26)10-9-18(25)24(16)11-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3,(H2,21,22,26,27)
• InChIKey: QBUFJPVCLDBRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.947872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4829713
• LogD (pH = 7.4): 0.2831822
• Log P: 0.9243348
• 摩尔折射率: 103.633 cm^3
• 极化性: 39.57157 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.16
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5