N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 835945
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(c2nc(ccn2)N)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1nccc(n1)N
• InChI: InChI=1S/C17H21N5O/c1-11-3-5-13(6-4-11)14-9-22(10-15(14)20-12(2)23)17-19-8-7-16(18)21-17/h3-8,14-15H,9-10H2,1-2H3,(H,20,23)(H2,18,19,21)/t14-,15+/m0/s1
• InChIKey: ZIMYKPUWUILFNC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(4-amino-2-pyrimidinyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.374571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44276604
• LogD (pH = 7.4): 1.5179169
• Log P: 1.6987104
• 摩尔折射率: 91.6236 cm^3
• 极化性: 33.70165 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3