2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 654654
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(c(c(nc1CCN(C2)CCC)N)C#N)c1cc(c(cc1)OC)COC
• Canonical SMILES: CCCN1CCc2c(C1)c(c1ccc(c(c1)COC)OC)c(c(n2)N)C#N
• InChI: InChI=1S/C21H26N4O2/c1-4-8-25-9-7-18-17(12-25)20(16(11-22)21(23)24-18)14-5-6-19(27-3)15(10-14)13-26-2/h5-6,10H,4,7-9,12-13H2,1-3H3,(H2,23,24)
• InChIKey: LYYZIYBFTYIJNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.530975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12710796
• LogD (pH = 7.4): 1.6418971
• Log P: 2.632971
• 摩尔折射率: 108.3502 cm^3
• 极化性: 42.013794 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.95
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6