6-(3-aminobenzoyl)-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 340308
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(=O)c2cc(N)ccc2)Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: Nc1cccc(c1)C(=O)N1Cc2c(C1C)nc(nc2c1cccc(c1)C)N
• InChI: InChI=1S/C21H21N5O/c1-12-5-3-6-14(9-12)19-17-11-26(13(2)18(17)24-21(23)25-19)20(27)15-7-4-8-16(22)10-15/h3-10,13H,11,22H2,1-2H3,(H2,23,24,25)
• InChIKey: NBKMXBUVNVHGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-aminobenzoyl)-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-(3-aminobenzoyl)-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-(3-aminobenzoyl)-7-methyl-4-(3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.340803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.038204
• LogD (pH = 7.4): 3.0410593
• Log P: 3.0410957
• 摩尔折射率: 107.8852 cm^3
• 极化性: 40.75843 Å^3
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.9
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 2