3-({[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 504196
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: S1(=O)(=O)CC(CNc2nc(nc3c2CNC3)c2ccncc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C16H19N5O2S/c22-24(23)6-3-11(10-24)7-19-16-13-8-18-9-14(13)20-15(21-16)12-1-4-17-5-2-12/h1-2,4-5,11,18H,3,6-10H2,(H,19,20,21)
• InChIKey: PLZKESLHJZDHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): -0.5693068
• Log P: -0.23955579
• 摩尔折射率: 103.7124 cm^3
• 极化性: 36.19234 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.523159
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1863105

Provided by Chembridge

• Log P: -1.97
• LOG S: 0.46
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2