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

• ChemBase编号: 751328
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c12n(nc(n1)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C)c(cc(n2)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1nn2c(n1)nc(cc2C)C)C
• InChI: InChI=1S/C18H28N6O3/c1-12-6-13(2)24-18(19-12)20-16(21-24)7-17(27)23-9-14(15(10-23)11-26)8-22(3)4-5-25/h6,14-15,25-26H,4-5,7-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: OXUQOWYMALJFHD-HUUCEWRRSA-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-{[(2-hydroxyethyl)(methyl)amino]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-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0775957
• LogD (pH = 7.4): -2.4201446
• Log P: -0.8137729
• 摩尔折射率: 114.0933 cm^3
• 极化性: 38.60523 Å^3
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.15
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 7