N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 517117
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(c1cnc(nc1)CC)NC(CC1Cc2c(C1)cccc2)(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H25N3O/c1-4-18-21-12-17(13-22-18)19(24)23-20(2,3)11-14-9-15-7-5-6-8-16(15)10-14/h5-8,12-14H,4,9-11H2,1-3H3,(H,23,24)
• InChIKey: GWPFMUKYCCFCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.430048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.540058
• LogD (pH = 7.4): 3.5400698
• Log P: 3.5400703
• 摩尔折射率: 96.7619 cm^3
• 极化性: 36.58415 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.58
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5