2-cyclopropyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 697722
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C19H21N3O3/c1-25-16-8-13-4-2-3-12(13)7-14(16)9-21-18(23)15-10-20-17(11-5-6-11)22-19(15)24/h7-8,10-11H,2-6,9H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: NSSBAFKKKRHZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.849038
• LogD (pH = 7.4): 1.8384526
• Log P: 1.8491762
• 摩尔折射率: 93.4991 cm^3
• 极化性: 35.51941 Å^3
• 极化表面积: 79.79 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: 1.4
• LOG S: -2.87
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5