N-[1-(methoxymethyl)cyclopentyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 647531
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C15H23N3O3/c1-10(2)12-16-8-11(13(19)17-12)14(20)18-15(9-21-3)6-4-5-7-15/h8,10H,4-7,9H2,1-3H3,(H,18,20)(H,16,17,19)
• InChIKey: WNZAMTFEDGOCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[1-(methoxymethyl)cyclopentyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-[1-(methoxymethyl)cyclopentyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.953095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.969771
• LogD (pH = 7.4): 0.95930725
• Log P: 0.9699098
• 摩尔折射率: 78.6906 cm^3
• 极化性: 30.52899 Å^3
• 极化表面积: 79.79 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: 2
• Log P: 0.07
• LOG S: -2.71
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5