5-{2-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 436605
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H30N4O4/c24-9-6-16-13-23(8-7-22(16)12-14-4-2-1-3-5-14)17(25)10-15-11-20-19(27)21-18(15)26/h11,14,16,24H,1-10,12-13H2,(H2,20,21,26,27)
• InChIKey: NKLLYHCCNUHDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.697163
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1247692
• LogD (pH = 7.4): -1.3659993
• Log P: -0.488112
• 摩尔折射率: 100.8314 cm^3
• 极化性: 39.123913 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.34
• LOG S: -3.1
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 6