N-[(1S,2R)-2-aminocyclobutyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 664087
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C15H17N5O/c16-12-6-7-13(12)20-14(21)10-8-17-15(18-9-10)19-11-4-2-1-3-5-11/h1-5,8-9,12-13H,6-7,16H2,(H,20,21)(H,17,18,19)/t12-,13+/m1/s1
• InChIKey: IJSMKYNHQBTZKU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-2-anilino-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.766527
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9838929
• LogD (pH = 7.4): -0.8463089
• Log P: 0.9711114
• 摩尔折射率: 79.9608 cm^3
• 极化性: 30.272758 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.02
• LOG S: -2.56
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4