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

• ChemBase编号: 418969
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(C(=O)N2Cc3c(nc(nc3c3cnccc3)N)C2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1Cc2c(C1)c(nc(n2)N)c1cccnc1)C
• InChI: InChI=1S/C19H21N7O/c1-11(2)6-13-7-15(25-24-13)18(27)26-9-14-16(10-26)22-19(20)23-17(14)12-4-3-5-21-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,24,25)(H2,20,22,23)
• InChIKey: BTZUCALHTFDWTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.741305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3366812
• LogD (pH = 7.4): 1.3556424
• Log P: 1.3578424
• 摩尔折射率: 103.4257 cm^3
• 极化性: 39.20922 Å^3
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.09
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 4