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

• ChemBase编号: 690839
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H22N6O2S/c1-26(24,25)22-13-4-7-23(8-5-13)17-14-10-19-11-15(14)20-16(21-17)12-3-2-6-18-9-12/h2-3,6,9,13,19,22H,4-5,7-8,10-11H2,1H3
• InChIKey: WFNQDLLYVXCYCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525058
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9528366
• LogD (pH = 7.4): -0.26342088
• Log P: 0.1742062
• 摩尔折射率: 110.4256 cm^3
• 极化性: 39.176693 Å^3
• 极化表面积: 100.11 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: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.28
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 3