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

• ChemBase编号: 349680
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCCc2nc3c(c(n2)C)CCC3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H30N4O2/c1-14-17-6-3-7-18(17)24-19(23-14)8-11-22-20(26)15-9-12-25(13-10-15)21(27)16-4-2-5-16/h15-16H,2-13H2,1H3,(H,22,26)
• InChIKey: MYFSAQMGVVJFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.492026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6655141
• LogD (pH = 7.4): 1.6658492
• Log P: 1.6658535
• 摩尔折射率: 103.8962 cm^3
• 极化性: 39.854126 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.18
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5