1-(2,3-dihydro-1H-inden-2-yl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase编号: 545660
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: c1(c2nc(N3CCN(C4Cc5c(C4)cccc5)CCC3)ncc2C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N7/c1-16-14-23-22(26-20(16)21-24-15-25-27(21)2)29-9-5-8-28(10-11-29)19-12-17-6-3-4-7-18(17)13-19/h3-4,6-7,14-15,19H,5,8-13H2,1-2H3
• InChIKey: KVFZHXLKWANJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.1959997
• LogD (pH = 7.4): 1.6235522
• Log P: 3.521817
• 摩尔折射率: 138.2081 cm^3
• 极化性: 43.652412 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.98
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3