2-amino-6-cyclopentyl-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 754311
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c2c(c(nc(c2)C2CCCC2)N)C#N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)C)C1CCCC1
• InChI: InChI=1S/C16H19N5/c1-10-14(9-21(2)20-10)12-7-15(11-5-3-4-6-11)19-16(18)13(12)8-17/h7,9,11H,3-6H2,1-2H3,(H2,18,19)
• InChIKey: RTWCYIKEHAKDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopentyl-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopentyl-4-(1,3-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.447702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3813193
• LogD (pH = 7.4): 2.383927
• Log P: 2.3839605
• 摩尔折射率: 94.4604 cm^3
• 极化性: 32.09664 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.41
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2