7-methyl-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 746160
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: N1(C(=O)c2cc(n[nH]2)C(C)C)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1ccncc1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H21N7O/c1-10(2)14-8-15(25-24-14)18(27)26-9-13-16(11(26)3)22-19(20)23-17(13)12-4-6-21-7-5-12/h4-8,10-11H,9H2,1-3H3,(H,24,25)(H2,20,22,23)
• InChIKey: WXSVBZUTSUQOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-(5-isopropyl-2H-pyrazole-3-carbonyl)-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-7-methyl-4-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 9.707278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7256595
• LogD (pH = 7.4): 1.7357647
• Log P: 1.7380052
• 摩尔折射率: 103.3445 cm^3
• 极化性: 39.206593 Å^3
• 极化表面积: 113.68 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.08
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 3