2-amino-4-(3-methoxyphenyl)-6-(pyridine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 534636
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c12c(c(c(nc1CCN(C(=O)c1cnccc1)C2)N)C#N)c1cc(OC)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)OC)CN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H19N5O2/c1-29-16-6-2-4-14(10-16)20-17(11-23)21(24)26-19-7-9-27(13-18(19)20)22(28)15-5-3-8-25-12-15/h2-6,8,10,12H,7,9,13H2,1H3,(H2,24,26)
• InChIKey: NQEJQVWXGWQRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-methoxyphenyl)-6-(pyridine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-methoxyphenyl)-6-(pyridine-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-methoxyphenyl)-6-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.24725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7355797
• LogD (pH = 7.4): 1.7411883
• Log P: 1.7412603
• 摩尔折射率: 110.2953 cm^3
• 极化性: 42.189163 Å^3
• 极化表面积: 105.13 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.58
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 3