N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 834017
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c2cc(C(=O)NCCc3nc4c(c(n3)C)CCC4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H20N6O/c1-13-16-6-3-7-17(16)24-18(23-13)8-9-20-19(26)14-4-2-5-15(10-14)25-11-21-22-12-25/h2,4-5,10-12H,3,6-9H2,1H3,(H,20,26)
• InChIKey: DPCPSXYXPGOUIV-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)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.224816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1121411
• LogD (pH = 7.4): 1.1126086
• Log P: 1.1126145
• 摩尔折射率: 110.7336 cm^3
• 极化性: 37.259163 Å^3
• 极化表面积: 85.59 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: 1.59
• LOG S: -3.1
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5