1-[(3,5-dimethylphenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 721110
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(onc2C)ncn1)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C19H21N5O2/c1-12-6-13(2)8-15(7-12)9-23-4-5-24(10-16(23)25)18-17-14(3)22-26-19(17)21-11-20-18/h6-8,11H,4-5,9-10H2,1-3H3
• InChIKey: OHHUHLAHTOTTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.463467
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.329458
• LogD (pH = 7.4): 2.3326354
• Log P: 2.3326762
• 摩尔折射率: 100.2044 cm^3
• 极化性: 37.10582 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.82
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3