2-(1H-indol-3-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 659753
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(c2nc(c3c(n2)CNC3)N(Cc2c(cncc2)C)C)c[nH]c2c1cccc2
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2)Cc1ccncc1C
• InChI: InChI=1S/C22H22N6/c1-14-9-23-8-7-15(14)13-28(2)22-18-10-24-12-20(18)26-21(27-22)17-11-25-19-6-4-3-5-16(17)19/h3-9,11,24-25H,10,12-13H2,1-2H3
• InChIKey: JOXHSZGJGZNHIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3826848
• LogD (pH = 7.4): 3.3366728
• Log P: 3.7786443
• 摩尔折射率: 122.7393 cm^3
• 极化性: 43.83694 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -1.3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4