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

• ChemBase编号: 843978
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C19H26N6O/c1-13(2)9-17-21-10-14-11-25(12-16(14)22-17)19-20-6-3-18(23-19)24-7-4-15(26)5-8-24/h3,6,10,13,15,26H,4-5,7-9,11-12H2,1-2H3
• InChIKey: SZTKELLAWJRRNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5316733
• LogD (pH = 7.4): 2.5057976
• Log P: 2.6003673
• 摩尔折射率: 103.2735 cm^3
• 极化性: 37.962807 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.18
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4