N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 632023
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H19N3O2/c1-8-15-7-11(13(18)16-8)14(19)17-12-6-5-9-3-2-4-10(9)12/h7,9-10,12H,2-6H2,1H3,(H,17,19)(H,15,16,18)/t9-,10-,12-/m0/s1
• InChIKey: NOTYDTSBTDCGHS-NHCYSSNCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.56
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.4823065
• LogD (pH = 7.4): 0.47314796
• Log P: 0.48242915
• 摩尔折射率: 70.3751 cm^3
• 极化性: 27.255571 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.01174
• 质子受体: 3