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

• ChemBase编号: 583589
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1(c2cc(N3CCOCC3)ncn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1ncnc(c1)N1CCOCC1)(C)C
• InChI: InChI=1S/C18H24N6O/c1-18(2,3)17-19-9-13-10-24(11-14(13)22-17)16-8-15(20-12-21-16)23-4-6-25-7-5-23/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: ZYSYEZBMMISNBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0962596
• LogD (pH = 7.4): 3.2343884
• Log P: 3.3240473
• 摩尔折射率: 98.9171 cm^3
• 极化性: 36.1915 Å^3
• 极化表面积: 67.27 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: 0.47
• LOG S: -2.08
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 3