2-amino-4-(2-methoxypyrimidin-5-yl)-6-(3-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 739926
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(c(nc(cc1c1cnc(nc1)OC)c1cc(ccc1)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1cccc(c1)C
• InChI: InChI=1S/C18H15N5O/c1-11-4-3-5-12(6-11)16-7-14(15(8-19)17(20)23-16)13-9-21-18(24-2)22-10-13/h3-7,9-10H,1-2H3,(H2,20,23)
• InChIKey: UUYTZRAAEYFDQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.195082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.16812
• LogD (pH = 7.4): 3.1685228
• Log P: 3.168528
• 摩尔折射率: 92.6517 cm^3
• 极化性: 36.84937 Å^3
• 极化表面积: 97.71 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: 3.29
• LOG S: -4.59
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3