4-benzyl-1-(2,4-dimethylpyrimidine-5-carbonyl)-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 617050
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C21H26N4O2/c1-4-18-14-24(21(27)19-12-22-16(3)23-15(19)2)11-10-20(26)25(18)13-17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3
• InChIKey: NTACNAAZHIDLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(2,4-dimethylpyrimidine-5-carbonyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-(2,4-dimethylpyrimidine-5-carbonyl)-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-3-ethyl-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): 1.854283
• LogD (pH = 7.4): 1.8545333
• Log P: 1.8545365
• 摩尔折射率: 104.796 cm^3
• 极化性: 39.711018 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.89
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4