2-amino-6-(5-methyl-1H-1,3-benzodiazol-2-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 424634
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(nc2c([nH]1)ccc(c2)C)c1nc(c(c(c1)C1COCC1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H17N5O/c1-10-2-3-14-15(6-10)23-18(22-14)16-7-12(11-4-5-24-9-11)13(8-19)17(20)21-16/h2-3,6-7,11H,4-5,9H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: DAEPPFFEXSVLPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(5-methyl-1H-1,3-benzodiazol-2-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(5-methyl-1H-1,3-benzodiazol-2-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(5-methyl-1H-benzimidazol-2-yl)-4-(tetrahydrofuran-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 10.709839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6428227
• LogD (pH = 7.4): 2.6431856
• Log P: 2.6433792
• 摩尔折射率: 102.38 cm^3
• 极化性: 36.016354 Å^3
• 极化表面积: 100.61 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: 3.56
• LOG S: -4.83
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 2