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

• ChemBase编号: 675181
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(c(c(nc1CCN(C2)CCC)N)C#N)c1cc(c(cc1)OC)O
• Canonical SMILES: CCCN1CCc2c(C1)c(c1ccc(c(c1)O)OC)c(c(n2)N)C#N
• InChI: InChI=1S/C19H22N4O2/c1-3-7-23-8-6-15-14(11-23)18(13(10-20)19(21)22-15)12-4-5-17(25-2)16(24)9-12/h4-5,9,24H,3,6-8,11H2,1-2H3,(H2,21,22)
• InChIKey: WFKDZKNMEAKEMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.355583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30057788
• LogD (pH = 7.4): 1.4637495
• Log P: 2.1971157
• 摩尔折射率: 98.764 cm^3
• 极化性: 38.24409 Å^3
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.15
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4