2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 434784
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12c(c3cn(c(c3)C#N)CC)c(c(nc1CCN(C2)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c(c1)C#N)CC)CN(CC2)C(C)C
• InChI: InChI=1S/C19H22N6/c1-4-24-10-13(7-14(24)8-20)18-15(9-21)19(22)23-17-5-6-25(12(2)3)11-16(17)18/h7,10,12H,4-6,11H2,1-3H3,(H2,22,23)
• InChIKey: HTGQFZDIFIGPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-isopropyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-isopropyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.471859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35736492
• LogD (pH = 7.4): 1.4165276
• Log P: 2.2453837
• 摩尔折射率: 100.2179 cm^3
• 极化性: 38.27773 Å^3
• 极化表面积: 94.66 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: 3.28
• LOG S: -3.7
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 3