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

• ChemBase编号: 430135
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H25N5O3/c1-13-11-22(18(26)20-17(13)25)12-16(24)23-9-4-3-5-14(23)6-7-15-19-8-10-21(15)2/h8,10-11,14H,3-7,9,12H2,1-2H3,(H,20,25,26)
• InChIKey: LRPAQSFJMFLOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-(2-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-(2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51248443
• LogD (pH = 7.4): 0.18137537
• Log P: 0.22098114
• 摩尔折射率: 95.981 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.23
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5