2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 753454
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c12n(nc(n1)CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C)c(cc(n2)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C17H26N6O2/c1-11-5-12(2)23-17(18-11)19-15(20-23)6-16(25)22-8-13(7-21(3)4)14(9-22)10-24/h5,13-14,24H,6-10H2,1-4H3/t13-,14-/m1/s1
• InChIKey: NHQKCWLIVXTUNC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4965944
• LogD (pH = 7.4): -1.93495
• Log P: -0.1218279
• 摩尔折射率: 107.801 cm^3
• 极化性: 36.118572 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.27
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5