N-{1-oxaspiro[4.5]decan-3-yl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 614282
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC1CC2(OC1)CCCCC2
• Canonical SMILES: C1CCC2(CC1)OCC(C2)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C20H25N5O/c1-2-6-20(7-3-1)10-15(13-26-20)23-19-16-11-22-12-17(16)24-18(25-19)14-4-8-21-9-5-14/h4-5,8-9,15,22H,1-3,6-7,10-13H2,(H,23,24,25)
• InChIKey: BWXKDRCRYWAYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.5]decan-3-yl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1-oxaspiro[4.5]decan-3-yl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-1-oxaspiro[4.5]dec-3-yl-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.190613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0028521256
• LogD (pH = 7.4): 1.6847905
• Log P: 2.1308386
• 摩尔折射率: 112.2781 cm^3
• 极化性: 39.33699 Å^3
• 极化表面积: 71.96 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: 2
• Log P: 0.79
• LOG S: -1.43
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 3