N-ethyl-1-(6-methoxypyrimidin-4-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 613568
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: N1(c2cc(ncn2)OC)CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1ncnc(c1)OC
• InChI: InChI=1S/C12H18N4O2/c1-3-13-12(17)9-4-5-16(7-9)10-6-11(18-2)15-8-14-10/h6,8-9H,3-5,7H2,1-2H3,(H,13,17)
• InChIKey: LDZICWABRKOAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(6-methoxypyrimidin-4-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(6-methoxypyrimidin-4-yl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(6-methoxypyrimidin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.034682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67763835
• LogD (pH = 7.4): 0.7460663
• Log P: 0.7470139
• 摩尔折射率: 69.3355 cm^3
• 极化性: 25.603743 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4