1-methyl-5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 695036
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)22-8-6-18-14(22)12-5-4-7-21(9-12)16(24)13-10-20(3)17(25)19-15(13)23/h6,8,10-12H,4-5,7,9H2,1-3H3,(H,19,23,25)
• InChIKey: LHYCCYHTILEBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.976954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63192225
• LogD (pH = 7.4): -0.015353012
• Log P: 0.02330106
• 摩尔折射率: 91.6577 cm^3
• 极化性: 34.83765 Å^3
• 极化表面积: 87.54 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: -1.02
• LOG S: -2.16
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 3