2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 583657
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12nc(oc1ncnc2NCC1CN(Cc2c(C)cccc2)CC1)C
• Canonical SMILES: Cc1oc2c(n1)c(NCC1CCN(C1)Cc1ccccc1C)ncn2
• InChI: InChI=1S/C19H23N5O/c1-13-5-3-4-6-16(13)11-24-8-7-15(10-24)9-20-18-17-19(22-12-21-18)25-14(2)23-17/h3-6,12,15H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: OBKVFRLKJYAZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-methyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.36728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.085948
• LogD (pH = 7.4): 0.2627017
• Log P: 2.276407
• 摩尔折射率: 99.5111 cm^3
• 极化性: 37.48875 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.73
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5