2-amino-6-(2,2-dimethylcyclopropyl)-4-[5-(hydroxymethyl)furan-2-yl]-5-methylpyridine-3-carbonitrile

• ChemBase编号: 423248
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c2oc(cc2)CO)c1C)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)CO)C)C1CC1(C)C
• InChI: InChI=1S/C17H19N3O2/c1-9-14(13-5-4-10(8-21)22-13)11(7-18)16(19)20-15(9)12-6-17(12,2)3/h4-5,12,21H,6,8H2,1-3H3,(H2,19,20)
• InChIKey: IPMUEMZJEQCZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[5-(hydroxymethyl)furan-2-yl]-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[5-(hydroxymethyl)furan-2-yl]-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethylcyclopropyl)-4-[5-(hydroxymethyl)-2-furyl]-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.747164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2479184
• LogD (pH = 7.4): 2.248965
• Log P: 2.2489786
• 摩尔折射率: 84.9127 cm^3
• 极化性: 32.845474 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: 3.28
• LOG S: -4.44
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3