1-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 519252
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c2cc3c(cc2OC)CCC3)c1
• Canonical SMILES: COc1cc2CCCc2cc1c1nnn(c1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(2)25(20(26)21-13)8-7-24-12-18(22-23-24)17-10-15-5-4-6-16(15)11-19(17)27-3/h9-12H,4-8H2,1-3H3
• InChIKey: OLGLWTAZYMPAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7672114
• LogD (pH = 7.4): 2.7672124
• Log P: 2.7672124
• 摩尔折射率: 115.7291 cm^3
• 极化性: 40.068356 Å^3
• 极化表面积: 72.61 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.43
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5