2-amino-4-[4-(pyridin-2-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 826252
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: c1(c(nc2c(c1c1ccc(c3ncccc3)cc1)CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)c1ccccn1)CNCC2
• InChI: InChI=1S/C20H17N5/c21-11-15-19(16-12-23-10-8-18(16)25-20(15)22)14-6-4-13(5-7-14)17-3-1-2-9-24-17/h1-7,9,23H,8,10,12H2,(H2,22,25)
• InChIKey: HQILAILCFIUQCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(pyridin-2-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(pyridin-2-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(2-pyridinyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.520456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6700767
• LogD (pH = 7.4): 0.6976414
• Log P: 2.4678905
• 摩尔折射率: 98.3599 cm^3
• 极化性: 39.756527 Å^3
• 极化表面积: 87.62 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.83
• 极化表面积: 87.62 Å^2
• 可自由旋转的化学键: 2