2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide

• ChemBase编号: 318136
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc2c(c(n1)C)CCC2)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H27N5O3/c1-14-16-3-2-4-17(16)25-19(24-14)5-7-22-20(27)11-18-21(28)23-8-9-26(18)12-15-6-10-29-13-15/h6,10,13,18H,2-5,7-9,11-12H2,1H3,(H,22,27)(H,23,28)
• InChIKey: OHKLLZUQGQWFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.282229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1766988
• LogD (pH = 7.4): 0.73442274
• Log P: 0.7491479
• 摩尔折射率: 107.7327 cm^3
• 极化性: 41.22455 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.98
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7