N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 621867
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: N1(c2nc(ccn2)N)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1nccc(n1)N
• InChI: InChI=1S/C15H19N5O2/c1-9-3-4-13(22-9)11-7-20(8-12(11)18-10(2)21)15-17-6-5-14(16)19-15/h3-6,11-12H,7-8H2,1-2H3,(H,18,21)(H2,16,17,19)/t11-,12-/m1/s1
• InChIKey: FAUPEFYKYJJLQO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(4-amino-2-pyrimidinyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.827032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7053784
• LogD (pH = 7.4): 0.369733
• Log P: 0.55026877
• 摩尔折射率: 83.9162 cm^3
• 极化性: 30.61095 Å^3
• 极化表面积: 97.28 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.99
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 3