7-methyl-4-(pyridin-4-yl)-6-(quinolin-4-ylmethyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 842206
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c12c(nc(nc1c1ccncc1)N)C(N(C2)Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1ccncc1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H20N6/c1-14-20-18(21(27-22(23)26-20)15-6-9-24-10-7-15)13-28(14)12-16-8-11-25-19-5-3-2-4-17(16)19/h2-11,14H,12-13H2,1H3,(H2,23,26,27)
• InChIKey: YFFURUZAZJZUMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.331799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5930312
• LogD (pH = 7.4): 2.8376276
• Log P: 2.9399867
• 摩尔折射率: 109.5789 cm^3
• 极化性: 44.189697 Å^3
• 极化表面积: 80.82 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: 2.24
• LOG S: -2.79
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 3