2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide

• ChemBase编号: 351609
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C16H22N6O2/c1-11-13(16(24)21-20-11)9-15(23)17-5-4-12-8-14(19-10-18-12)22-6-2-3-7-22/h8,10H,2-7,9H2,1H3,(H,17,23)(H2,20,21,24)
• InChIKey: KNORPVBIYRSCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide
• 别名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.9185786
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5069008
• LogD (pH = 7.4): -0.5484882
• Log P: -0.44039968
• 摩尔折射率: 102.5403 cm^3
• 极化性: 33.67586 Å^3
• 极化表面积: 99.25 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: 3
• Log P: 0.12
• LOG S: -3.02
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 6