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

• ChemBase编号: 475624
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(C(N(C2)C(=O)C/C=C/C)C)nc(nc1c1cc(ccc1)C)N
• Canonical SMILES: C/C=C/CC(=O)N1Cc2c(C1C)nc(nc2c1cccc(c1)C)N
• InChI: InChI=1S/C19H22N4O/c1-4-5-9-16(24)23-11-15-17(13(23)3)21-19(20)22-18(15)14-8-6-7-12(2)10-14/h4-8,10,13H,9,11H2,1-3H3,(H2,20,21,22)/b5-4+
• InChIKey: NLHDSBGNHYQIKD-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2423332
• LogD (pH = 7.4): 3.2435827
• Log P: 3.2435987
• 摩尔折射率: 97.4598 cm^3
• 极化性: 37.375465 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.04
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3