3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylpyridine

• ChemBase编号: 509744
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2c(nccc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1ncccc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H20N4O/c1-11-13(6-5-7-18-11)15(22)21-9-12-8-19-16(17(2,3)4)20-14(12)10-21/h5-8H,9-10H2,1-4H3
• InChIKey: YLVDUODLUCZPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylpyridine
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylpyridine
• 别名: 2-tert-butyl-6-[(2-methylpyridin-3-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): 2.1441193
• LogD (pH = 7.4): 2.1880233
• Log P: 2.1886146
• 摩尔折射率: 85.0005 cm^3
• 极化性: 32.070396 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.74
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2