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

• ChemBase编号: 776846
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: c12c(c(c(nc1CCN(C2)C)N)C#N)c1cc(c2ncccc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)c1ccccn1)CN(CC2)C
• InChI: InChI=1S/C21H19N5/c1-26-10-8-19-17(13-26)20(16(12-22)21(23)25-19)15-6-4-5-14(11-15)18-7-2-3-9-24-18/h2-7,9,11H,8,10,13H2,1H3,(H2,23,25)
• InChIKey: GSEKBAMQKXZZCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18460263
• LogD (pH = 7.4): 1.5604421
• Log P: 2.8509386
• 摩尔折射率: 103.6546 cm^3
• 极化性: 41.603374 Å^3
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 19.520514

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.83
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 2