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

• ChemBase编号: 362683
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H25N5O3/c1-21-13-9-19-15(21)6-5-14-4-2-3-10-23(14)17(25)8-12-22-11-7-16(24)20-18(22)26/h7,9,11,13-14H,2-6,8,10,12H2,1H3,(H,20,24,26)
• InChIKey: XZRJBCCLLJNZOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6710324
• LogD (pH = 7.4): 0.022049915
• Log P: 0.062443383
• 摩尔折射率: 96.3233 cm^3
• 极化性: 36.669678 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.73
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 6