N4-methyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine

• ChemBase编号: 725329
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: c12c(ccn1C)c(c1nc(nc(c1)NC)N)ccn2
• Canonical SMILES: CNc1nc(N)nc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C13H14N6/c1-15-11-7-10(17-13(14)18-11)8-3-5-16-12-9(8)4-6-19(12)2/h3-7H,1-2H3,(H3,14,15,17,18)
• InChIKey: WOIRTCATXARMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.737688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2980217
• LogD (pH = 7.4): 1.3901173
• Log P: 1.4721346
• 摩尔折射率: 76.4191 cm^3
• 极化性: 29.030396 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.33
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 2