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

• ChemBase编号: 649437
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C16H21N5O3/c1-11-17-6-9-20(11)8-5-12-4-2-3-7-21(12)15(23)13-10-14(22)19-16(24)18-13/h6,9-10,12H,2-5,7-8H2,1H3,(H2,18,19,22,24)
• InChIKey: PODSDOLITLKXEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.82802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.60025
• LogD (pH = 7.4): -0.8483745
• Log P: -0.72797686
• 摩尔折射率: 87.949 cm^3
• 极化性: 33.012016 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