4-({4-[2-methyl-5-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase编号: 829044
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(cnc(n1)C)C(C)C)N1CCN(Cc2c3c(non3)ccc2)CC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCN(CC1)Cc1cccc2c1non2)C(C)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)16-11-20-14(3)21-19(16)25-9-7-24(8-10-25)12-15-5-4-6-17-18(15)23-26-22-17/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: VBXDYWLZFNBSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-methyl-5-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[4-(5-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[4-(5-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4423685
• LogD (pH = 7.4): 3.3947697
• Log P: 3.6862035
• 摩尔折射率: 103.0191 cm^3
• 极化性: 39.124916 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.45
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4