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

• ChemBase编号: 554603
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: N1(c2nnc(cc2)C(C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ccc(nn1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H23N5/c1-11(2)13-6-7-15(21-20-13)22-9-12-8-18-16(17(3,4)5)19-14(12)10-22/h6-8,11H,9-10H2,1-5H3
• InChIKey: VQVBDGSGOAYCTR-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]pyrimidin-6-yl}-6-(propan-2-yl)pyridazine
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-isopropylpyridazine
• 别名: 2-tert-butyl-6-(6-isopropylpyridazin-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8036222
• LogD (pH = 7.4): 3.8183682
• Log P: 3.8185594
• 摩尔折射率: 89.9355 cm^3
• 极化性: 33.16842 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.62
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3