2-amino-6-(2-hydroxypropan-2-yl)-4-(3-methyl-1-benzofuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 615819
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(c2c(c(nc(c2)C(O)(C)C)N)C#N)oc2c(c1C)cccc2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1oc2c(c1C)cccc2)C(O)(C)C
• InChI: InChI=1S/C18H17N3O2/c1-10-11-6-4-5-7-14(11)23-16(10)12-8-15(18(2,3)22)21-17(20)13(12)9-19/h4-8,22H,1-3H3,(H2,20,21)
• InChIKey: JUNIGDUTYWYLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-hydroxypropan-2-yl)-4-(3-methyl-1-benzofuran-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-hydroxypropan-2-yl)-4-(3-methyl-1-benzofuran-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-hydroxy-1-methylethyl)-4-(3-methyl-1-benzofuran-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.90162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.932533
• LogD (pH = 7.4): 2.9326234
• Log P: 2.9326246
• 摩尔折射率: 89.0335 cm^3
• 极化性: 35.67135 Å^3
• 极化表面积: 96.07 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: 2
• Log P: 3.41
• LOG S: -4.62
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 2