4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine

• ChemBase编号: 585015
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: N1(c2c3c(onc3C)ncn2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C20H18N6O2/c1-12-18-19(22-11-23-20(18)28-25-12)26-9-14-8-21-17(24-16(14)10-26)7-13-3-5-15(27-2)6-4-13/h3-6,8,11H,7,9-10H2,1-2H3
• InChIKey: IPWXMPCUPFBNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
• IUPAC传统名: 4-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
• 别名: 4-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.732273
• LogD (pH = 7.4): 2.7354393
• Log P: 2.7354798
• 摩尔折射率: 104.897 cm^3
• 极化性: 38.92692 Å^3
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.74
• LOG S: -4.52
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 4