3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea

• ChemBase编号: 373071
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(c2cc(NC(=O)NCC[C@H]3[C@H]4C=C[C@H](C4)C3)ccc2)ccnc1C
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccnc(n1)C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H24N4O/c1-14-22-10-8-20(24-14)18-3-2-4-19(13-18)25-21(26)23-9-7-17-12-15-5-6-16(17)11-15/h2-6,8,10,13,15-17H,7,9,11-12H2,1H3,(H2,23,25,26)/t15-,16+,17-/m1/s1
• InChIKey: XKXXTUCDDVCDBY-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• IUPAC传统名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea

理论计算性质

Provided by Chembridge

• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.53

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.357324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6805608
• LogD (pH = 7.4): 3.6821728
• Log P: 3.6821938
• 摩尔折射率: 104.7809 cm^3
• 极化性: 40.320713 Å^3
• 极化表面积: 66.91 Å^2