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

• ChemBase编号: 718116
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H21N5O/c1-13-16-3-2-4-18(16)24-19(23-13)10-11-21-20(26)15-7-5-14(6-8-15)17-9-12-22-25-17/h5-9,12H,2-4,10-11H2,1H3,(H,21,26)(H,22,25)
• InChIKey: KVSAKURWRJPSCJ-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-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.379587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.873504
• LogD (pH = 7.4): 2.8739855
• Log P: 2.8739917
• 摩尔折射率: 101.0206 cm^3
• 极化性: 38.8084 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5