N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 690655
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nc(c(c1C)CC(=O)NCc1nc2c(cn1)CCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C21H23N5O/c1-14-18(15(2)26(25-14)17-8-4-3-5-9-17)11-21(27)23-13-20-22-12-16-7-6-10-19(16)24-20/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: DZCFBCJYBCCUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.09731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5583956
• LogD (pH = 7.4): 2.559307
• Log P: 2.5593197
• 摩尔折射率: 105.4324 cm^3
• 极化性: 40.10296 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.45
• LOG S: -3.93
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5