2-amino-6-cyclopropyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 651262
• 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)C2CC2)N)C#N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1cc(nc(c1C#N)N)C1CC1)C
• InChI: InChI=1S/C16H19N5/c1-3-6-21-9-14(10(2)20-21)12-7-15(11-4-5-11)19-16(18)13(12)8-17/h7,9,11H,3-6H2,1-2H3,(H2,18,19)
• InChIKey: UPEWHLYPMQUHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-(3-methyl-1-propylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.447502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.371559
• LogD (pH = 7.4): 2.3741207
• Log P: 2.3741534
• 摩尔折射率: 94.531 cm^3
• 极化性: 32.0965 Å^3
• 极化表面积: 80.52 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: 1
• Log P: 3.55
• LOG S: -4.55
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4