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

• ChemBase编号: 329930
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-13-18-6-10-21(13)11-14-3-2-7-22(12-14)16(24)5-9-20-8-4-15(23)19-17(20)25/h4,6,8,10,14H,2-3,5,7,9,11-12H2,1H3,(H,19,23,25)
• InChIKey: AFRABSCRNVZFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.763699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7485398
• LogD (pH = 7.4): -0.9819266
• Log P: -0.7358987
• 摩尔折射率: 91.798 cm^3
• 极化性: 34.841843 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.17
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5