1-[(5-ethylpyridin-2-yl)methyl]-1-methyl-3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]urea

• ChemBase编号: 405299
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(c1c(c(NC(=O)N(Cc2ncc(cc2)CC)C)ccc1)C)N1CCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1cccc(c1C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H28N4O2/c1-4-17-10-11-18(23-14-17)15-25(3)22(28)24-20-9-7-8-19(16(20)2)21(27)26-12-5-6-13-26/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,24,28)
• InChIKey: DEBFDJMTOCVRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-1-methyl-3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-1-methyl-3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]urea
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-N'-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.259903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.03951
• LogD (pH = 7.4): 3.0875847
• Log P: 3.0882368
• 摩尔折射率: 112.4208 cm^3
• 极化性: 41.717014 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5