N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 555688
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cnc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-11(2)9-21-6-5-13(10-21)7-19-16(22)14-8-18-15(12(3)4)20-17(14)23/h8,11-13H,5-7,9-10H2,1-4H3,(H,19,22)(H,18,20,23)
• InChIKey: KSUUFWVZIVIRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.912626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.369924
• LogD (pH = 7.4): -1.3091053
• Log P: -0.06274505
• 摩尔折射率: 90.6578 cm^3
• 极化性: 35.017536 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.19
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6