N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 481154
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(ncc(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H22N4O/c25-19(21-9-8-16-11-14-6-7-15(16)10-14)17-12-22-20(23-13-17)24-18-4-2-1-3-5-18/h1-7,12-16H,8-11H2,(H,21,25)(H,22,23,24)/t14-,15+,16-/m1/s1
• InChIKey: AFBFAYPBAIOVGB-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0274782
• LogD (pH = 7.4): 3.0274818
• Log P: 3.0274837
• 摩尔折射率: 99.3632 cm^3
• 极化性: 36.9801 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.28
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6