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

• ChemBase编号: 480969
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H21N5O3/c1-19-10-6-17-15(19)12-3-2-7-21(11-12)14(23)5-9-20-8-4-13(22)18-16(20)24/h4,6,8,10,12H,2-3,5,7,9,11H2,1H3,(H,18,22,24)
• InChIKey: GCGAPUVHPTVONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(1-methyl-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-methylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -1.19
• LOG S: -1.91

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.762183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3047366
• LogD (pH = 7.4): -0.654975
• Log P: -0.62232894
• 摩尔折射率: 87.2 cm^3
• 极化性: 33.008255 Å^3
• 极化表面积: 87.54 Å^2