1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 752059
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(C(N(C(=O)Cc3onc(c3)C)C2)C)nc(nc1c1cc(ccc1)C)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1cccc(c1)C)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C20H21N5O2/c1-11-5-4-6-14(7-11)19-16-10-25(13(3)18(16)22-20(21)23-19)17(26)9-15-8-12(2)24-27-15/h4-8,13H,9-10H2,1-3H3,(H2,21,22,23)
• InChIKey: YVMCMIFNZNAMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 7-methyl-6-[(3-methylisoxazol-5-yl)acetyl]-4-(3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.22
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 103.1472 cm^3
• 极化性: 39.40593 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.340841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2648335
• LogD (pH = 7.4): 2.2660875
• Log P: 2.2661037