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

• ChemBase编号: 471244
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: N1(c2cc(N3CCCCC3)ncn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1ncnc(c1)N1CCCCC1)(C)C
• InChI: InChI=1S/C19H26N6/c1-19(2,3)18-20-10-14-11-25(12-15(14)23-18)17-9-16(21-13-22-17)24-7-5-4-6-8-24/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: HHLJNJXFTFIAKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.148556
• LogD (pH = 7.4): 4.3138313
• Log P: 4.4119515
• 摩尔折射率: 101.9846 cm^3
• 极化性: 37.327698 Å^3

Provided by Chembridge

• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.45