N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 396403
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H25N3O2/c1-14(2)13-26-17-9-7-16(8-10-17)21(25)22-12-11-20-23-15(3)18-5-4-6-19(18)24-20/h7-10H,1,4-6,11-13H2,2-3H3,(H,22,25)
• InChIKey: SIMBQTGWLBLONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.056149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2918968
• LogD (pH = 7.4): 3.2922313
• Log P: 3.2922356
• 摩尔折射率: 102.4769 cm^3
• 极化性: 38.849384 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.66
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7