1-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 864699
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-3-20-9-6-18-15(20)13-4-7-21(8-5-13)14(23)11-22-10-12(2)16(24)19-17(22)25/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H,19,24,25)
• InChIKey: XGLUANFEXXQXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.0014925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9454106
• LogD (pH = 7.4): -0.29476523
• Log P: -0.26289073
• 摩尔折射率: 91.7603 cm^3
• 极化性: 34.83795 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.94
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4