1-cyclopentyl-4-{[(6-methoxypyrimidin-4-yl)(methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 442400
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CC(C1)CN(c1cc(ncn1)OC)C)C1CCCC1
• Canonical SMILES: COc1ncnc(c1)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C16H24N4O2/c1-19(14-8-15(22-2)18-11-17-14)9-12-7-16(21)20(10-12)13-5-3-4-6-13/h8,11-13H,3-7,9-10H2,1-2H3
• InChIKey: KFUKDCPTVWKOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[(6-methoxypyrimidin-4-yl)(methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[(6-methoxypyrimidin-4-yl)(methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(6-methoxypyrimidin-4-yl)(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6017168
• LogD (pH = 7.4): 1.6751958
• Log P: 1.6762197
• 摩尔折射率: 85.8491 cm^3
• 极化性: 32.22206 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.69
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5