4-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 655047
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(C(N(C2)C(=O)CCC(=O)N(C)C)C)nc(nc1c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)c1nc(N)nc2c1CN(C2C)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-12-6-5-7-14(10-12)19-15-11-25(13(2)18(15)22-20(21)23-19)17(27)9-8-16(26)24(3)4/h5-7,10,13H,8-9,11H2,1-4H3,(H2,21,22,23)
• InChIKey: QHMJYFBXKWVMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.340843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.479854
• LogD (pH = 7.4): 1.4811034
• Log P: 1.4811194
• 摩尔折射率: 105.0232 cm^3
• 极化性: 40.644657 Å^3
• 极化表面积: 92.42 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4