N,N-dimethyl-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 663187
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C17H22N6/c1-22(2)13-5-8-23(11-13)17-14-9-19-10-15(14)20-16(21-17)12-3-6-18-7-4-12/h3-4,6-7,13,19H,5,8-11H2,1-2H3
• InChIKey: GNJMPCFZIRUWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9862885
• LogD (pH = 7.4): -0.6735185
• Log P: 1.3949054
• 摩尔折射率: 102.5847 cm^3
• 极化性: 35.381657 Å^3
• 极化表面积: 57.18 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: 1
• Log P: -0.92
• LOG S: 0.33
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3