1-[4-(ethylamino)pyrimidin-2-yl]-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 835996
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1(nc(ccn1)NCC)N1CC(C(=O)NC)CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(C1)C(=O)NC
• InChI: InChI=1S/C12H19N5O/c1-3-14-10-4-6-15-12(16-10)17-7-5-9(8-17)11(18)13-2/h4,6,9H,3,5,7-8H2,1-2H3,(H,13,18)(H,14,15,16)
• InChIKey: TVPFITTVRTYAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylamino)pyrimidin-2-yl]-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[4-(ethylamino)pyrimidin-2-yl]-N-methylpyrrolidine-3-carboxamide
• 别名: 1-[4-(ethylamino)pyrimidin-2-yl]-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.266961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75360626
• LogD (pH = 7.4): 0.31167004
• Log P: 0.46179184
• 摩尔折射率: 72.6986 cm^3
• 极化性: 26.048851 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.91
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4