2-amino-4-(2-ethylpyrimidin-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 769282
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(c(nc(c2oc(cc2)C)cc1c1cnc(nc1)CC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)CC)c1ccc(o1)C
• InChI: InChI=1S/C17H15N5O/c1-3-16-20-8-11(9-21-16)12-6-14(15-5-4-10(2)23-15)22-17(19)13(12)7-18/h4-6,8-9H,3H2,1-2H3,(H2,19,22)
• InChIKey: YTTRMYLMJFBFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-(5-methyl-2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.878607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5822263
• LogD (pH = 7.4): 2.5823421
• Log P: 2.5823436
• 摩尔折射率: 87.9932 cm^3
• 极化性: 34.78312 Å^3
• 极化表面积: 101.62 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: 2.86
• LOG S: -4.13
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 3