2-(propan-2-yl)-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 581149
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(C(=O)N2C(C(=O)N3CCCC3)CNCC2)c(=O)[nH]c(nc1)C(C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc([nH]c1=O)C(C)C)N1CCCC1
• InChI: InChI=1S/C17H25N5O3/c1-11(2)14-19-9-12(15(23)20-14)16(24)22-8-5-18-10-13(22)17(25)21-6-3-4-7-21/h9,11,13,18H,3-8,10H2,1-2H3,(H,19,20,23)
• InChIKey: LRMLJDSDFJYQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-isopropyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-isopropyl-5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.957692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4088888
• LogD (pH = 7.4): -1.0140945
• Log P: -0.9258315
• 摩尔折射率: 91.9829 cm^3
• 极化性: 35.548206 Å^3
• 极化表面积: 94.11 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: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.22
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3