N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 600543
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C21H26N4O/c1-14-22-13-17(20(23-14)15-7-3-2-4-8-15)21(26)25-19-12-11-18(19)24-16-9-5-6-10-16/h2-4,7-8,13,16,18-19,24H,5-6,9-12H2,1H3,(H,25,26)/t18-,19+/m1/s1
• InChIKey: PMKVSOIJFNNSMO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-methyl-4-phenyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.10787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35101068
• LogD (pH = 7.4): 0.5503856
• Log P: 2.977718
• 摩尔折射率: 102.105 cm^3
• 极化性: 40.756416 Å^3
• 极化表面积: 66.91 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: 1.88
• LOG S: -3.36
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5