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

• ChemBase编号: 366394
• 分子式: C29H30N6O2
• 平均质量: 494.5875
• 单一同位素质量: 494.24302423
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCCc2nc3c(c(n2)C)CCC3)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2)Cc1cccc(c1)C
• InChI: InChI=1S/C29H30N6O2/c1-19-6-3-7-21(14-19)15-28(36)33-23-17-31-35(18-23)24-9-4-8-22(16-24)29(37)30-13-12-27-32-20(2)25-10-5-11-26(25)34-27/h3-4,6-9,14,16-18H,5,10-13,15H2,1-2H3,(H,30,37)(H,33,36)
• InChIKey: ZBZHOBYBOVHTSM-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-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.664943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1527762
• LogD (pH = 7.4): 4.1530967
• Log P: 4.153124
• 摩尔折射率: 145.5568 cm^3
• 极化性: 54.366623 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.79
• LOG S: -8.95
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8