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

• ChemBase编号: 862056
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CCN(C(=O)c2cnc(nc2)NC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C20H25N5O2/c1-3-17-14-24(19(27)16-11-22-20(21-2)23-12-16)10-9-18(26)25(17)13-15-7-5-4-6-8-15/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: RBZSEASBVDJWGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.7199 cm^3
• 极化性: 39.17012 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.817347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3466493
• LogD (pH = 7.4): 1.346742
• Log P: 1.3467432

Provided by Chembridge

• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.27