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

• ChemBase编号: 617191
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12c(C(N(C(=O)Cc3c(C)cccc3)C2)C)nc(nc1c1ccncc1)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1ccncc1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H21N5O/c1-13-5-3-4-6-16(13)11-18(27)26-12-17-19(14(26)2)24-21(22)25-20(17)15-7-9-23-10-8-15/h3-10,14H,11-12H2,1-2H3,(H2,22,24,25)
• InChIKey: YODPYJXLZNSYEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.330202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6202924
• LogD (pH = 7.4): 2.632358
• Log P: 2.6325145
• 摩尔折射率: 105.0793 cm^3
• 极化性: 40.781498 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.43
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3