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

• ChemBase编号: 441361
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(ncc(C(=O)NCc2c(cc3c(c2)CCC3)OC)cn1)c1cnccc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c1-27-19-9-15-5-2-4-14(15)8-17(19)11-25-21(26)18-12-23-20(24-13-18)16-6-3-7-22-10-16/h3,6-10,12-13H,2,4-5,11H2,1H3,(H,25,26)
• InChIKey: XRVDFBZZOSAGOM-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]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.030251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6484098
• LogD (pH = 7.4): 2.6566234
• Log P: 2.6567302
• 摩尔折射率: 113.9086 cm^3
• 极化性: 39.34618 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.4
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5