(3S,4S)-4-(morpholin-4-yl)-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 373986
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N2CCOCC2)nc(nc2c1CNC2)c1ccncc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C19H24N6O2/c26-17-12-25(11-16(17)24-5-7-27-8-6-24)19-14-9-21-10-15(14)22-18(23-19)13-1-3-20-4-2-13/h1-4,16-17,21,26H,5-12H2/t16-,17-/m0/s1
• InChIKey: VCHJOEWJDOMJCJ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.167895
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.628043
• LogD (pH = 7.4): -0.07978785
• Log P: 0.39802396
• 摩尔折射率: 112.7563 cm^3
• 极化性: 39.644794 Å^3
• 极化表面积: 86.64 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: 7
• 质子供体: 2
• Log P: -2.32
• LOG S: 0.43
• 极化表面积: 86.64 Å^2
• 可自由旋转的化学键: 3