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

• ChemBase编号: 359787
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc3c(cn2)CCC3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C20H21N5O/c1-13-10-14(2)25(24-13)17-8-6-15(7-9-17)20(26)22-12-19-21-11-16-4-3-5-18(16)23-19/h6-11H,3-5,12H2,1-2H3,(H,22,26)
• InChIKey: KUSCHKKYTPCABT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4814951
• LogD (pH = 7.4): 2.482815
• Log P: 2.4828317
• 摩尔折射率: 101.381 cm^3
• 极化性: 38.04475 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4