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

• ChemBase编号: 590961
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H25N5O4/c1-13-10-23(18(26)20-17(13)25)12-15(24)22-6-3-4-14(11-22)16-19-5-7-21(16)8-9-27-2/h5,7,10,14H,3-4,6,8-9,11-12H2,1-2H3,(H,20,25,26)
• InChIKey: QPLGJFKPHWGGMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1693847
• LogD (pH = 7.4): -0.53966135
• Log P: -0.51076674
• 摩尔折射率: 97.9012 cm^3
• 极化性: 37.400288 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.74
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 6