3,6-dimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 504168
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(c(nc(n1)C)NC(CCn1c(ncc1)C)c1ccccc1)c(no2)C
• Canonical SMILES: Cc1nc(NC(c2ccccc2)CCn2ccnc2C)c2c(n1)onc2C
• InChI: InChI=1S/C20H22N6O/c1-13-18-19(22-14(2)23-20(18)27-25-13)24-17(16-7-5-4-6-8-16)9-11-26-12-10-21-15(26)3/h4-8,10,12,17H,9,11H2,1-3H3,(H,22,23,24)
• InChIKey: DVAWXKBKVOMDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.684662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6907576
• LogD (pH = 7.4): 2.541318
• Log P: 2.7928414
• 摩尔折射率: 105.6972 cm^3
• 极化性: 39.25861 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.97
• LOG S: -5.29
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6