4-(5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-pyrazol-3-yl)pyridine

• ChemBase编号: 790634
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H20N6O/c1-19(2,3)18-21-9-13-10-25(11-16(13)22-18)17(26)15-8-14(23-24-15)12-4-6-20-7-5-12/h4-9H,10-11H2,1-3H3,(H,23,24)
• InChIKey: YXEIGGLEBBIGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-pyrazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-pyrazol-3-yl)pyridine
• 别名: 2-tert-butyl-6-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.298241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.205654
• LogD (pH = 7.4): 2.209306
• Log P: 2.2147217
• 摩尔折射率: 98.7381 cm^3
• 极化性: 38.067776 Å^3
• 极化表面积: 87.66 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: 1
• Log P: -0.8
• LOG S: -2.37
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3