N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 618386
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(ncc(C(=O)NCc2cc3c(OC(C3)C)cc2)cn1)c1cnccc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H18N4O2/c1-13-7-16-8-14(4-5-18(16)26-13)9-24-20(25)17-11-22-19(23-12-17)15-3-2-6-21-10-15/h2-6,8,10-13H,7,9H2,1H3,(H,24,25)
• InChIKey: OIBOESPBBPJZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0911875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.141373
• LogD (pH = 7.4): 2.1495864
• Log P: 2.1496933
• 摩尔折射率: 108.7558 cm^3
• 极化性: 37.581963 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.92
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4