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

• ChemBase编号: 860819
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(c2cc(C3CC3)ncn2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H21N5O/c1-27-17-6-2-14(3-7-17)8-20-22-10-16-11-26(12-19(16)25-20)21-9-18(15-4-5-15)23-13-24-21/h2-3,6-7,9-10,13,15H,4-5,8,11-12H2,1H3
• InChIKey: FZGNBJCYFJKOIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.262763
• LogD (pH = 7.4): 3.5334082
• Log P: 3.5382721
• 摩尔折射率: 104.5739 cm^3
• 极化性: 39.014576 Å^3
• 极化表面积: 64.03 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: 0
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5