N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 753432
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)c1cnc(nc1)CC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)CC)C
• InChI: InChI=1S/C14H22N4O2/c1-4-13-15-6-10(7-16-13)14(19)17-11-8-18(3)9-12(11)20-5-2/h6-7,11-12H,4-5,8-9H2,1-3H3,(H,17,19)/t11-,12-/m0/s1
• InChIKey: CXURCZAHZIGEPF-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.255564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5153612
• LogD (pH = 7.4): 0.088142574
• Log P: 0.39643303
• 摩尔折射率: 77.1313 cm^3
• 极化性: 29.38244 Å^3
• 极化表面积: 67.35 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: 1
• Log P: -0.3
• LOG S: -2.28
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5