1-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 564718
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CC(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C17H26N4O3/c22-15-7-10-21(17(24)18-15)13-16(23)20-9-4-8-19(11-12-20)14-5-2-1-3-6-14/h7,10,14H,1-6,8-9,11-13H2,(H,18,22,24)
• InChIKey: DQAPNYVQFNHOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.860984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1046367
• LogD (pH = 7.4): -1.630482
• Log P: -0.30458438
• 摩尔折射率: 90.4959 cm^3
• 极化性: 34.804012 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.46
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3