3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 368081
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NC(c2n(ccn2)C)C2CC2)cc1
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H24N6O2/c1-23-10-9-20-17(23)16(13-3-4-13)22-18(26)21-14-5-7-15(8-6-14)25-12-11-24(2)19(25)27/h5-10,13,16H,3-4,11-12H2,1-2H3,(H2,21,22,26)
• InChIKey: FVJIADMIOWLPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.582958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.53450817
• LogD (pH = 7.4): 1.0256902
• Log P: 1.040524
• 摩尔折射率: 102.4528 cm^3
• 极化性: 38.302883 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 0.96
• LOG S: -2.71
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5