N-[(1R,3R)-3-aminocyclopentyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 587700
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C13H20N4O2/c1-7(2)11-15-6-10(13(19)17-11)12(18)16-9-4-3-8(14)5-9/h6-9H,3-5,14H2,1-2H3,(H,16,18)(H,15,17,19)/t8-,9-/m1/s1
• InChIKey: XVNQUXCNCXQFCW-RKDXNWHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.916418
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4714684
• LogD (pH = 7.4): -2.633295
• Log P: -1.4240651
• 摩尔折射率: 71.0409 cm^3
• 极化性: 27.669247 Å^3
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.27
• LOG S: -1.35
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 3