1-[2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 534419
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(N(Cc2n[nH]c(c2)COC)C)nccc1N1CC(CC1)O
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1nccc(n1)N1CCC(C1)O)C
• InChI: InChI=1S/C15H22N6O2/c1-20(8-11-7-12(10-23-2)19-18-11)15-16-5-3-14(17-15)21-6-4-13(22)9-21/h3,5,7,13,22H,4,6,8-10H2,1-2H3,(H,18,19)
• InChIKey: QGRPBKRQBNIVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: 1-{2-[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 11.775574
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.43326065
• LogD (pH = 7.4): 0.5947534
• Log P: 0.70307344
• 摩尔折射率: 89.9203 cm^3
• 极化性: 32.57079 Å^3
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.11
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 6