N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-1-[4-(propan-2-yloxy)phenyl]cyclopentane-1-carboxamide

• ChemBase编号: 624777
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1c(=O)[nH]cnc1CCNC(=O)C1(c2ccc(OC(C)C)cc2)CCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C1(CCCC1)C(=O)NCCc1nc[nH]c(=O)c1)C
• InChI: InChI=1S/C21H27N3O3/c1-15(2)27-18-7-5-16(6-8-18)21(10-3-4-11-21)20(26)22-12-9-17-13-19(25)24-14-23-17/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: ACXYSWBCVQDFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-1-[4-(propan-2-yloxy)phenyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-isopropoxyphenyl)-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]cyclopentane-1-carboxamide
• 别名: 1-(4-isopropoxyphenyl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.431183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3436549
• LogD (pH = 7.4): 2.3402047
• Log P: 2.3437681
• 摩尔折射率: 105.0165 cm^3
• 极化性: 40.072887 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7