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

• ChemBase编号: 612518
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(nc2c(n1C)cccc2)c1n(ccn1)CCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)CCn1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H16N6O2/c1-22-13-5-3-2-4-12(13)20-15(22)14-18-7-9-23(14)8-6-11-10-19-17(25)21-16(11)24/h2-5,7,9-10H,6,8H2,1H3,(H2,19,21,24,25)
• InChIKey: AMKMHYRCCUQTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(1-methyl-1,3-benzodiazol-2-yl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(1-methyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.0121565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98907864
• LogD (pH = 7.4): 1.0554366
• Log P: 1.0574279
• 摩尔折射率: 111.3785 cm^3
• 极化性: 35.238544 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.47
• 极化表面积: 101.36 Å^2
• 可自由旋转的化学键: 4