3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole

• ChemBase编号: 762050
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(c(on1)C)COC)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H22N4O3/c1-10-12(9-23-5)14(20-24-10)15(22)21-7-11-6-18-16(17(2,3)4)19-13(11)8-21/h6H,7-9H2,1-5H3
• InChIKey: IUWRSNKMFKGWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• 别名: 2-tert-butyl-6-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0405107
• LogD (pH = 7.4): 2.0405462
• Log P: 2.0405467
• 摩尔折射率: 90.3527 cm^3
• 极化性: 33.390118 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: -1.16
• LOG S: -1.93
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4