2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 472642
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c(c2nc([nH]c2)CC2CCCC2)cc(nc1N)c1[nH]ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c(n1)CC1CCCC1)c1ccc[nH]1
• InChI: InChI=1S/C19H20N6/c20-10-14-13(9-16(25-19(14)21)15-6-3-7-22-15)17-11-23-18(24-17)8-12-4-1-2-5-12/h3,6-7,9,11-12,22H,1-2,4-5,8H2,(H2,21,25)(H,23,24)
• InChIKey: KXFALHGAAOSAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.452425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5539105
• LogD (pH = 7.4): 3.2769418
• Log P: 3.3053675
• 摩尔折射率: 97.3731 cm^3
• 极化性: 39.11472 Å^3
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.68
• LOG S: -5.03
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 4