N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 833807
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCC(c1occc1)N(CC)CC
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)CCn1c(C)cc(nc1=O)C)CC
• InChI: InChI=1S/C19H28N4O3/c1-5-22(6-2)16(17-8-7-11-26-17)13-20-18(24)9-10-23-15(4)12-14(3)21-19(23)25/h7-8,11-12,16H,5-6,9-10,13H2,1-4H3,(H,20,24)
• InChIKey: JUSSKLPYQBQAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• 别名: N-[2-(diethylamino)-2-(2-furyl)ethyl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.423715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7453572
• LogD (pH = 7.4): 0.021176314
• Log P: 0.7438942
• 摩尔折射率: 101.964 cm^3
• 极化性: 38.527874 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.46
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 9