2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 693594
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(c(nc(cc1c1cnc(nc1)N)c1cc(c(cc1)OC)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H16N6O2/c1-25-15-4-3-10(5-16(15)26-2)14-6-12(13(7-19)17(20)24-14)11-8-22-18(21)23-9-11/h3-6,8-9H,1-2H3,(H2,20,24)(H2,21,22,23)
• InChIKey: QDOARXCYMCYVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-dimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.471409
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.6665343
• LogD (pH = 7.4): 1.6684844
• Log P: 1.6685094
• 摩尔折射率: 98.7741 cm^3
• 极化性: 38.69394 Å^3
• 极化表面积: 132.96 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: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.6
• 极化表面积: 132.96 Å^2
• 可自由旋转的化学键: 4