2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 575255
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c2c(c(nc(c2C)c2oc(cc2)C)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1c(C#N)c(N)nc(c1C)c1ccc(o1)C)C
• InChI: InChI=1S/C18H19N5O2/c1-10-4-5-15(25-10)17-11(2)16(13(8-19)18(20)21-17)14-9-23(6-7-24)22-12(14)3/h4-5,9,24H,6-7H2,1-3H3,(H2,20,21)
• InChIKey: GSVOXBXUKRCVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methyl-6-(5-methyl-2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.400514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6993932
• LogD (pH = 7.4): 1.6998539
• Log P: 1.6998597
• 摩尔折射率: 106.906 cm^3
• 极化性: 37.502876 Å^3
• 极化表面积: 113.89 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: 2
• Log P: 2.84
• LOG S: -4.35
• 极化表面积: 113.89 Å^2
• 可自由旋转的化学键: 4