1-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 781574
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1c(C)cc(nc1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-15-10-16(2)24(20(27)21-15)14-19(26)23-9-8-22(12-18(25)13-23)11-17-6-4-3-5-7-17/h3-7,10,18,25H,8-9,11-14H2,1-2H3
• InChIKey: DQUAWRCXQJGAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 14.487866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0634682
• LogD (pH = 7.4): -0.36507
• Log P: 0.095068015
• 摩尔折射率: 104.5965 cm^3
• 极化性: 39.70766 Å^3
• 极化表面积: 76.45 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.42
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4