2-ethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 403843
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C15H22N4O2/c1-2-14-16-7-11(8-17-14)15(20)18-12-9-21-10-13(12)19-5-3-4-6-19/h7-8,12-13H,2-6,9-10H2,1H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: ARBMCBQFLNGSEZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.255095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7210307
• LogD (pH = 7.4): -0.024187615
• Log P: 0.42172244
• 摩尔折射率: 79.9237 cm^3
• 极化性: 30.498 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.1
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4