2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 501737
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)nc([nH]c1)CC1CCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]c(n1)CC1CCCC1)COCC2
• InChI: InChI=1S/C18H21N5O/c19-8-12-17(13-10-24-6-5-14(13)23-18(12)20)15-9-21-16(22-15)7-11-3-1-2-4-11/h9,11H,1-7,10H2,(H2,20,23)(H,21,22)
• InChIKey: PRYGBMYJRBLPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.351683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4770092
• LogD (pH = 7.4): 2.190418
• Log P: 2.2178953
• 摩尔折射率: 92.2715 cm^3
• 极化性: 35.82007 Å^3
• 极化表面积: 100.61 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: 3.05
• LOG S: -4.43
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 3