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

• ChemBase编号: 421819
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(C(C2CC2)NC(=O)Nc2cc(c3nc(ncc3)C)ccc2)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C20H22N6O/c1-13-21-9-8-17(23-13)15-4-3-5-16(12-15)24-20(27)25-18(14-6-7-14)19-22-10-11-26(19)2/h3-5,8-12,14,18H,6-7H2,1-2H3,(H2,24,25,27)
• InChIKey: YWDGIZOXWNUOKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.284619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.26687
• LogD (pH = 7.4): 2.7789006
• Log P: 2.7940562
• 摩尔折射率: 104.0257 cm^3
• 极化性: 40.229874 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.92
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5