2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 384378
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(cc(nc1N)C(C)C)c1cc2c(OCCO2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C17H17N3O2/c1-10(2)14-8-12(13(9-18)17(19)20-14)11-3-4-15-16(7-11)22-6-5-21-15/h3-4,7-8,10H,5-6H2,1-2H3,(H2,19,20)
• InChIKey: KSCIXDQSTGYSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-isopropylpyridine-3-carbonitrile
• 别名: 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.578955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.898652
• LogD (pH = 7.4): 2.9122748
• Log P: 2.9124513
• 摩尔折射率: 84.5231 cm^3
• 极化性: 33.107025 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.68
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2