2-amino-6-tert-butyl-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 476384
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)C(C)(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)C(C)(C)C
• InChI: InChI=1S/C15H17N3O2/c1-15(2,3)13-6-10(11(7-16)14(17)18-13)12-5-4-9(8-19)20-12/h4-6,19H,8H2,1-3H3,(H2,17,18)
• InChIKey: MBICFWCFDKZMCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-tert-butyl-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-tert-butyl-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-tert-butyl-4-[5-(hydroxymethyl)-2-furyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.746257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1677778
• LogD (pH = 7.4): 2.1682253
• Log P: 2.168231
• 摩尔折射率: 77.151 cm^3
• 极化性: 29.968431 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: 2.65
• LOG S: -3.71
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3