4-benzyl-3-ethyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 575477
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)CCN(C(=O)c2cnc(nc2)SC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C20H24N4O2S/c1-3-17-14-23(19(26)16-11-21-20(27-2)22-12-16)10-9-18(25)24(17)13-15-7-5-4-6-8-15/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3
• InChIKey: AXYOCCFNXSPALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5021791
• LogD (pH = 7.4): 2.5021822
• Log P: 2.5021822
• 摩尔折射率: 108.285 cm^3
• 极化性: 41.10366 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.79
• LOG S: -3.53
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5