1-cyclopentyl-4-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 491039
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)CC(C1)CNc1nc(nc(c1)C)c1cnccc1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C20H25N5O/c1-14-9-18(24-20(23-14)16-5-4-8-21-12-16)22-11-15-10-19(26)25(13-15)17-6-2-3-7-17/h4-5,8-9,12,15,17H,2-3,6-7,10-11,13H2,1H3,(H,22,23,24)
• InChIKey: NZOCIFQMQAWKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4884087
• LogD (pH = 7.4): 2.017397
• Log P: 2.0308528
• 摩尔折射率: 112.6833 cm^3
• 极化性: 38.98418 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.69
• LOG S: -3.2
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5