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

• ChemBase编号: 854468
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)c1ccncc1)N)C#N)C1CNCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CCCNC1)CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c21-10-15-18(14-2-1-6-24-11-14)16-12-26(9-5-17(16)25-19(15)22)20(27)13-3-7-23-8-4-13/h3-4,7-8,14,24H,1-2,5-6,9,11-12H2,(H2,22,25)
• InChIKey: HIJINLVLLWBYEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.522747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7745519
• LogD (pH = 7.4): -1.9086292
• Log P: 0.43472484
• 摩尔折射率: 104.0399 cm^3
• 极化性: 38.65434 Å^3
• 极化表面积: 107.93 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.62
• 极化表面积: 107.93 Å^2
• 可自由旋转的化学键: 2