2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(2,6-dimethylpyridin-3-yl)pyrimidine

• ChemBase编号: 703875
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H24N6/c1-13-6-7-16(14(2)24-13)17-8-9-22-20(26-17)27-11-15-10-23-19(21(3,4)5)25-18(15)12-27/h6-10H,11-12H2,1-5H3
• InChIKey: HUFAZUXXGSNLBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5503876
• LogD (pH = 7.4): 4.0289855
• Log P: 4.040399
• 摩尔折射率: 106.5233 cm^3
• 极化性: 41.31482 Å^3
• 极化表面积: 67.69 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: 0
• Log P: 2.95
• LOG S: -4.35
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 3