1-cyclopentyl-4-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 730100
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3c(c(ncn3)C)C)CC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C20H29N5O2/c1-14-15(2)21-13-22-19(14)23-7-9-24(10-8-23)20(27)16-11-18(26)25(12-16)17-5-3-4-6-17/h13,16-17H,3-12H2,1-2H3
• InChIKey: VXUKISICMDYGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[4-(5,6-dimethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6109433
• LogD (pH = 7.4): 1.0613759
• Log P: 1.0718087
• 摩尔折射率: 104.4284 cm^3
• 极化性: 39.242043 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3