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

• ChemBase编号: 397199
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H27N5O3/c1-2-3-9-22-13-8-20-18(22)15-5-4-10-24(14-15)17(26)7-12-23-11-6-16(25)21-19(23)27/h6,8,11,13,15H,2-5,7,9-10,12,14H2,1H3,(H,21,25,27)
• InChIKey: RKSIMSDTFNPLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.033812523
• LogD (pH = 7.4): 0.67079103
• Log P: 0.70157003
• 摩尔折射率: 101.0736 cm^3
• 极化性: 38.50163 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.27
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 7