1-(cyclohexylmethyl)-4-{[(2-methylpyrimidin-5-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 382174
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CC(C1)NCc1cnc(nc1)C)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NCc1cnc(nc1)C
• InChI: InChI=1S/C17H26N4O/c1-13-18-8-15(9-19-13)10-20-16-7-17(22)21(12-16)11-14-5-3-2-4-6-14/h8-9,14,16,20H,2-7,10-12H2,1H3
• InChIKey: XICYXRSAQPBRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-{[(2-methylpyrimidin-5-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-4-{[(2-methylpyrimidin-5-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(cyclohexylmethyl)-4-{[(2-methyl-5-pyrimidinyl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.010341
• LogD (pH = 7.4): 0.732347
• Log P: 1.3743304
• 摩尔折射率: 86.4405 cm^3
• 极化性: 33.675762 Å^3
• 极化表面积: 58.12 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: 2.4
• LOG S: -2.18
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5