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

• ChemBase编号: 556648
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)CCC)c(nn(c1)C)c1ccccc1
• Canonical SMILES: CCCN1CCc2c(C1)c(c(c(n2)N)C#N)c1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H24N6/c1-3-10-28-11-9-19-17(14-28)20(16(12-23)22(24)25-19)18-13-27(2)26-21(18)15-7-5-4-6-8-15/h4-8,13H,3,9-11,14H2,1-2H3,(H2,24,25)
• InChIKey: PHLOZTNAMIFMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-methyl-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-(1-methyl-3-phenylpyrazol-4-yl)-6-propyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(1-methyl-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: 19.388437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6409996
• LogD (pH = 7.4): 2.4117372
• Log P: 3.3758013
• 摩尔折射率: 123.9875 cm^3
• 极化性: 44.724545 Å^3
• 极化表面积: 83.76 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: 1
• Log P: 3.34
• LOG S: -4.03
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4