N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 383373
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-14-20(22(28)24-15(2)23-14)12-21(27)25-18-8-5-9-26(13-18)19-10-16-6-3-4-7-17(16)11-19/h3-4,6-7,18-19H,5,8-13H2,1-2H3,(H,25,27)(H,23,24,28)
• InChIKey: HBNPVXQMXAVEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.356961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8551316
• LogD (pH = 7.4): -0.1821462
• Log P: 0.84564644
• 摩尔折射率: 110.0889 cm^3
• 极化性: 41.880035 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4