1-(2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 355907
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Cn2c(=O)nccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Cn1cccnc1=O
• InChI: InChI=1S/C18H22N8O2/c1-23-15(11-24-9-6-19-13-24)21-22-17(23)14-4-2-7-25(10-14)16(27)12-26-8-3-5-20-18(26)28/h3,5-6,8-9,13-14H,2,4,7,10-12H2,1H3
• InChIKey: DNVAQADOTNFJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-(2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.230646
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2335343
• LogD (pH = 7.4): -1.7687726
• Log P: -1.7080632
• 摩尔折射率: 103.6174 cm^3
• 极化性: 37.983727 Å^3
• 极化表面积: 101.51 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: 6
• 质子供体: 0
• Log P: -1.4
• LOG S: -2.1
• 极化表面积: 103.73 Å^2
• 可自由旋转的化学键: 5