1-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 433954
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: c12c(c(nc(n1)COC)NCCN1C(=O)NCC1)cnn2C
• Canonical SMILES: COCc1nc(NCCN2CCNC2=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H19N7O2/c1-19-12-9(7-16-19)11(17-10(18-12)8-22-2)14-3-5-20-6-4-15-13(20)21/h7H,3-6,8H2,1-2H3,(H,15,21)(H,14,17,18)
• InChIKey: OLNDPDYKSFABQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.2975645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59443104
• LogD (pH = 7.4): -0.5944215
• Log P: -0.5944209
• 摩尔折射率: 93.3858 cm^3
• 极化性: 30.36186 Å^3
• 极化表面积: 97.2 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: -0.49
• LOG S: -2.32
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6