5-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 652269
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H23N5O4S/c1-2-3-7-20-9-6-17-14(20)12-5-4-8-21(11-12)26(24,25)13-10-18-16(23)19-15(13)22/h6,9-10,12H,2-5,7-8,11H2,1H3,(H2,18,19,22,23)
• InChIKey: AIGVSVWVXGUGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[3-(1-butylimidazol-2-yl)piperidin-1-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.257354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4348232
• LogD (pH = 7.4): 0.19781294
• Log P: 0.2326123
• 摩尔折射率: 95.7151 cm^3
• 极化性: 37.160408 Å^3
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -4.3
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 5