N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 474968
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: n1c(=O)[nH]c(cc1C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H30N4O2/c1-15(2)10-19-13-21(26-23(29)25-19)22(28)24-18-8-5-9-27(14-18)20-11-16-6-3-4-7-17(16)12-20/h3-4,6-7,13,15,18,20H,5,8-12,14H2,1-2H3,(H,24,28)(H,25,26,29)
• InChIKey: GAUJEOFEYVENIC-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]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-6-isobutyl-2-oxo-1,2-dihydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.673004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03877017
• LogD (pH = 7.4): 1.7519618
• Log P: 2.795357
• 摩尔折射率: 115.1395 cm^3
• 极化性: 43.721294 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 2.71
• LOG S: -5.09
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4