2-amino-4-(7-hydroxyquinolin-3-yl)-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 785904
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12c(c(c(nc1CCN(C2)C(C)C)N)C#N)c1cc2c(nc1)cc(cc2)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc3c(c1)ccc(c3)O)CN(CC2)C(C)C
• InChI: InChI=1S/C21H21N5O/c1-12(2)26-6-5-18-17(11-26)20(16(9-22)21(23)25-18)14-7-13-3-4-15(27)8-19(13)24-10-14/h3-4,7-8,10,12,27H,5-6,11H2,1-2H3,(H2,23,25)
• InChIKey: QQXURBAIUZFNQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.480022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.045491006
• LogD (pH = 7.4): 1.7805729
• Log P: 2.0724237
• 摩尔折射率: 106.1169 cm^3
• 极化性: 42.392258 Å^3
• 极化表面积: 99.06 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: 3.21
• LOG S: -3.24
• 极化表面积: 99.06 Å^2
• 可自由旋转的化学键: 2