2-amino-4-(3-phenyl-1H-pyrazol-4-yl)-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 344130
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)CCC)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCCN1CCc2c(C1)c(c(c(n2)N)C#N)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H22N6/c1-2-9-27-10-8-18-17(13-27)19(15(11-22)21(23)25-18)16-12-24-26-20(16)14-6-4-3-5-7-14/h3-7,12H,2,8-10,13H2,1H3,(H2,23,25)(H,24,26)
• InChIKey: VPLRYHFLLDBWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-phenyl-1H-pyrazol-4-yl)-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-phenyl-1H-pyrazol-4-yl)-6-propyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-phenyl-1H-pyrazol-4-yl)-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.407459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51683396
• LogD (pH = 7.4): 2.2875617
• Log P: 3.2521253
• 摩尔折射率: 108.7715 cm^3
• 极化性: 42.961933 Å^3
• 极化表面积: 94.62 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: 3.49
• LOG S: -4.05
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4