1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 710657
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-17-20(16-22-18(2)23-17)21(26)25-13-7-12-24(14-15-25)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,16H,6-7,10-15H2,1-2H3
• InChIKey: SFQIBKBXTWJPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38851938
• LogD (pH = 7.4): 1.4033663
• Log P: 2.325074
• 摩尔折射率: 105.6941 cm^3
• 极化性: 39.954597 Å^3
• 极化表面积: 49.33 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: 1.96
• LOG S: -3.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5