1,3-dimethyl-6-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 793312
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=c1cc(C(=O)N2CCCN(CC2)CCCc2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C21H28N4O3/c1-22-18(16-19(26)23(2)21(22)28)20(27)25-13-7-12-24(14-15-25)11-6-10-17-8-4-3-5-9-17/h3-5,8-9,16H,6-7,10-15H2,1-2H3
• InChIKey: WXMIXUPHRIXGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6843895
• LogD (pH = 7.4): 0.059142057
• Log P: 1.2248795
• 摩尔折射率: 109.5677 cm^3
• 极化性: 41.33753 Å^3
• 极化表面积: 64.17 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: 2.29
• LOG S: -3.96
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 5