N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 491480
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(=O)n2c(ncc1C(=O)NCc1c(cc3c(c1)CCC3)OC)cccc2C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C21H21N3O3/c1-13-5-3-8-19-22-12-17(21(26)24(13)19)20(25)23-11-16-9-14-6-4-7-15(14)10-18(16)27-2/h3,5,8-10,12H,4,6-7,11H2,1-2H3,(H,23,25)
• InChIKey: WTXGKTFELFNJQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.81674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3186026
• LogD (pH = 7.4): 2.3186028
• Log P: 2.3186028
• 摩尔折射率: 105.4984 cm^3
• 极化性: 38.706783 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 2.6
• LOG S: -4.07
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4