5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 541613
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-13-15(17(24)20-18(25)19-13)12-16(23)22-9-5-8-21(10-11-22)14-6-3-2-4-7-14/h14H,2-12H2,1H3,(H2,19,20,24,25)
• InChIKey: YSHWTEDPZLAVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.026847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1093657
• LogD (pH = 7.4): -1.677368
• Log P: -0.19193722
• 摩尔折射率: 95.9572 cm^3
• 极化性: 36.63832 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.3
• LOG S: -3.71
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3