3-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 581335
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: N1(C(=O)c2c(=O)[nH]c(cc2)C)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1ccncc1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C19H18N6O2/c1-10-3-4-13(17(26)22-10)18(27)25-9-14-15(11(25)2)23-19(20)24-16(14)12-5-7-21-8-6-12/h3-8,11H,9H2,1-2H3,(H,22,26)(H2,20,23,24)
• InChIKey: YWZYHNLQVRHMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-[(2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.751147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3020536
• LogD (pH = 7.4): 0.31394905
• Log P: 0.31427673
• 摩尔折射率: 102.6112 cm^3
• 极化性: 38.618084 Å^3
• 极化表面积: 114.1 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.97
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 2