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

• ChemBase编号: 412032
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc3c(c(n2)C)CCC3)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C23H35N5O3/c1-17-19-4-2-5-20(19)26-21(25-17)8-9-24-23(30)18-6-7-22(29)28(16-18)11-3-10-27-12-14-31-15-13-27/h18H,2-16H2,1H3,(H,24,30)
• InChIKey: SBQQWSYSMQBQOS-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)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.48
• LOG S: -2.32
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 119.0553 cm^3
• 极化性: 45.76884 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.414703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1517482
• LogD (pH = 7.4): 0.14420937
• Log P: 0.26366502