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

• ChemBase编号: 477443
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: N1(c2c3c(ncn2)[nH]cc3)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)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H21N5O/c1-12-3-5-14(6-4-12)16-9-24(10-17(16)23-13(2)25)19-15-7-8-20-18(15)21-11-22-19/h3-8,11,16-17H,9-10H2,1-2H3,(H,23,25)(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: HDQFUOCMSGZEQL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.557812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.823138
• LogD (pH = 7.4): 2.124843
• Log P: 2.3150744
• 摩尔折射率: 98.0163 cm^3
• 极化性: 37.1058 Å^3
• 极化表面积: 73.91 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: 2.86
• LOG S: -4.09
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3