N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 820702
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(c2c3c(ncn2)[nH]cc3)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)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5O2/c1-10-3-4-15(24-10)13-7-22(8-14(13)21-11(2)23)17-12-5-6-18-16(12)19-9-20-17/h3-6,9,13-14H,7-8H2,1-2H3,(H,21,23)(H,18,19,20)/t13-,14-/m1/s1
• InChIKey: USGLOAIGAJTVCD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.549117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.324986
• LogD (pH = 7.4): 0.9765702
• Log P: 1.1666328
• 摩尔折射率: 90.3089 cm^3
• 极化性: 33.987225 Å^3
• 极化表面积: 87.05 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: 2.02
• LOG S: -3.3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3