N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 524133
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc2c(c(n1)C)CCC2)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H27N5O2/c1-15-18-6-4-7-19(18)26-20(25-15)10-12-24-22(29)16-8-9-21(28)27(13-16)14-17-5-2-3-11-23-17/h2-3,5,11,16H,4,6-10,12-14H2,1H3,(H,24,29)
• InChIKey: SRNWLQFMEBKWCY-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)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1153892
• LogD (pH = 7.4): 1.1332848
• Log P: 1.133518
• 摩尔折射率: 109.0298 cm^3
• 极化性: 41.90951 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -4.02
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6