5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 472858
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C19H27N5O/c1-12(2)7-14-8-16(23(6)22-14)17(25)24-10-13-9-20-18(19(3,4)5)21-15(13)11-24/h8-9,12H,7,10-11H2,1-6H3
• InChIKey: ULNBUZFHQYLPDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0177572
• LogD (pH = 7.4): 3.0178745
• Log P: 3.017876
• 摩尔折射率: 109.7148 cm^3
• 极化性: 37.068497 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.03
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4