6-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 778638
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C16H21N5O3/c1-20-9-7-17-13(20)6-5-11-4-2-3-8-21(11)15(23)12-10-14(22)19-16(24)18-12/h7,9-11H,2-6,8H2,1H3,(H2,18,19,22,24)
• InChIKey: IEEYWAPLMCMCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.815075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9822639
• LogD (pH = 7.4): -0.30339405
• Log P: -0.24860223
• 摩尔折射率: 87.9479 cm^3
• 极化性: 33.008587 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.7
• LOG S: -2.33
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4