1-cyclopentyl-4-{[methyl({[2-(propan-2-yl)pyrimidin-5-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 403425
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CC(C1)CN(Cc1cnc(nc1)C(C)C)C)C1CCCC1
• Canonical SMILES: CN(Cc1cnc(nc1)C(C)C)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-14(2)19-20-9-16(10-21-19)12-22(3)11-15-8-18(24)23(13-15)17-6-4-5-7-17/h9-10,14-15,17H,4-8,11-13H2,1-3H3
• InChIKey: ORZQIGCQOJFURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[methyl({[2-(propan-2-yl)pyrimidin-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[(2-isopropylpyrimidin-5-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[[(2-isopropylpyrimidin-5-yl)methyl](methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64221096
• LogD (pH = 7.4): 1.1474688
• Log P: 2.155177
• 摩尔折射率: 96.6988 cm^3
• 极化性: 37.358063 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 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: -2.88
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6