2-amino-4-cyclopentyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 329517
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(c(nc2c(c1C1CCCC1)COCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CCCC1)COCC2
• InChI: InChI=1S/C14H17N3O/c15-7-10-13(9-3-1-2-4-9)11-8-18-6-5-12(11)17-14(10)16/h9H,1-6,8H2,(H2,16,17)
• InChIKey: ZHOKSUMZCCPJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-cyclopentyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-cyclopentyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-cyclopentyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.780964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.983749
• LogD (pH = 7.4): 1.9929912
• Log P: 1.9931104
• 摩尔折射率: 70.5261 cm^3
• 极化性: 26.209745 Å^3
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.99
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 1