2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 461477
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(c2c(c(nc(c2C)c2ccccc2)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)CO)C)c1ccccc1
• InChI: InChI=1S/C18H15N3O2/c1-11-16(15-8-7-13(10-22)23-15)14(9-19)18(20)21-17(11)12-5-3-2-4-6-12/h2-8,22H,10H2,1H3,(H2,20,21)
• InChIKey: YOWAIUSSFRDQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-5-methyl-6-phenylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.746323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7836514
• LogD (pH = 7.4): 2.7838192
• Log P: 2.7838216
• 摩尔折射率: 88.6625 cm^3
• 极化性: 35.43247 Å^3
• 极化表面积: 96.07 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: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.43
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3