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

• ChemBase编号: 566702
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc3c(c(n2)C)CCC3)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H28N4O3/c1-13-15-4-3-5-16(15)22-17(21-13)8-9-20-19(25)14-6-7-18(24)23(12-14)10-11-26-2/h14H,3-12H2,1-2H3,(H,20,25)
• InChIKey: KIDNURMEKBGOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.37671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3629288
• LogD (pH = 7.4): 0.3632635
• Log P: 0.36326775
• 摩尔折射率: 98.1398 cm^3
• 极化性: 37.617805 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.85
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6