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

• ChemBase编号: 694418
• 分子式: C18H23FN6
• 平均质量: 342.4138232
• 单一同位素质量: 342.19682299
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H23FN6/c1-18(2,3)16-20-8-12-10-25(11-14(12)22-16)17-21-9-13(19)15(23-17)24-6-4-5-7-24/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: OMINWQDNTXJRCE-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}-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine
• 别名: 2-tert-butyl-6-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-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): 4.0810456
• LogD (pH = 7.4): 4.1780634
• Log P: 4.1794662
• 摩尔折射率: 97.2325 cm^3
• 极化性: 35.184093 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.44
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3