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

• ChemBase编号: 678749
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(=O)c2ncccc2C)Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)c1nc(N)nc2c1CN(C2C)C(=O)c1ncccc1C
• InChI: InChI=1S/C21H21N5O/c1-12-6-4-8-15(10-12)19-16-11-26(14(3)18(16)24-21(22)25-19)20(27)17-13(2)7-5-9-23-17/h4-10,14H,11H2,1-3H3,(H2,22,24,25)
• InChIKey: DTVXJGQJRVGOSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.3408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5503078
• LogD (pH = 7.4): 3.5516043
• Log P: 3.551621
• 摩尔折射率: 105.6971 cm^3
• 极化性: 40.48731 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.38
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2