1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 713454
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CC(C1)Nc1nc(nc(c1)C(C)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)Nc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C21H26N4O/c1-13(2)19-11-20(23-14(3)22-19)24-17-10-21(26)25(12-17)18-8-15-6-4-5-7-16(15)9-18/h4-7,11,13,17-18H,8-10,12H2,1-3H3,(H,22,23,24)
• InChIKey: VNQLPXJBNRXFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.81761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2488744
• LogD (pH = 7.4): 3.4106135
• Log P: 3.4982135
• 摩尔折射率: 104.0951 cm^3
• 极化性: 39.117184 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4