2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 596443
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N[C@H]1CN(C[C@@H]1CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc([nH]c1=O)C)C1CCOCC1
• InChI: InChI=1S/C18H28N4O3/c1-3-4-13-10-22(14-5-7-25-8-6-14)11-16(13)21-18(24)15-9-19-12(2)20-17(15)23/h9,13-14,16H,3-8,10-11H2,1-2H3,(H,21,24)(H,19,20,23)/t13-,16-/m0/s1
• InChIKey: PSCXWVDETWQBSX-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-methyl-6-oxo-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.891054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5781376
• LogD (pH = 7.4): -2.2571044
• Log P: -1.0315306
• 摩尔折射率: 94.8225 cm^3
• 极化性: 36.84344 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.16
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5