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

• ChemBase编号: 429262
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)C(CO)(CO)CC)Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1C)nc(nc2c1cccc(c1)C)N)(CO)CO
• InChI: InChI=1S/C20H26N4O3/c1-4-20(10-25,11-26)18(27)24-9-15-16(13(24)3)22-19(21)23-17(15)14-7-5-6-12(2)8-14/h5-8,13,25-26H,4,9-11H2,1-3H3,(H2,21,22,23)
• InChIKey: UPXUEPPGEZRYRN-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]-2,2-bis(hydroxymethyl)butan-1-one
• IUPAC传统名: 1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2,2-bis(hydroxymethyl)butan-1-one
• 别名: 2-{[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}-2-ethylpropane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.532999
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6971445
• LogD (pH = 7.4): 1.698394
• Log P: 1.6984099
• 摩尔折射率: 104.3671 cm^3
• 极化性: 40.67527 Å^3
• 极化表面积: 112.57 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: 3
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 5