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

• ChemBase编号: 500194
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)Nc1c(c(C(=O)NCC)ccc1)C
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H27N5O2/c1-4-22-20(27)15-7-5-9-17(13(15)2)26-21(28)23-12-11-19-24-14(3)16-8-6-10-18(16)25-19/h5,7,9H,4,6,8,10-12H2,1-3H3,(H,22,27)(H2,23,26,28)
• InChIKey: JMXMCPYMCGRDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-3-{[(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)carbamoyl]amino}benzamide
• IUPAC传统名: N-ethyl-2-methyl-3-{[(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)carbamoyl]amino}benzamide
• 别名: N-ethyl-2-methyl-3-[({[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.425721
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6672435
• LogD (pH = 7.4): 2.6675782
• Log P: 2.667583
• 摩尔折射率: 110.7952 cm^3
• 极化性: 40.68426 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.71
• LOG S: -4.3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6