N-[(3S,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 554918
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(c2nc(nc(c2)C)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)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H21N5O2/c1-9-6-15(20-16(17)18-9)21-7-12(13(8-21)19-11(3)22)14-5-4-10(2)23-14/h4-6,12-13H,7-8H2,1-3H3,(H,19,22)(H2,17,18,20)/t12-,13-/m1/s1
• InChIKey: QPHGTESJZJBYNR-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-amino-6-methyl-4-pyrimidinyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.9165125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1568335
• LogD (pH = 7.4): -0.010631143
• Log P: 0.68163896
• 摩尔折射率: 88.5077 cm^3
• 极化性: 32.36826 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: 2.03
• LOG S: -3.23
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 3