4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 578557
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCN(c2cc(ncn2)COC)CC1CC)Cc1ccccc1
• Canonical SMILES: COCc1ncnc(c1)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-3-18-13-23(19-11-17(14-26-2)21-15-22-19)10-9-20(25)24(18)12-16-7-5-4-6-8-16/h4-8,11,15,18H,3,9-10,12-14H2,1-2H3
• InChIKey: WOGOQPVIHUTJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5447567
• LogD (pH = 7.4): 2.556781
• Log P: 2.5569367
• 摩尔折射率: 102.4953 cm^3
• 极化性: 38.848557 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.18
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6