2-amino-4-[3-(ethoxymethyl)-4-methoxyphenyl]-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 615688
• 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)CC)N)C#N)c1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)c1c2CN(CC)CCc2nc(c1C#N)N
• InChI: InChI=1S/C21H26N4O2/c1-4-25-9-8-18-17(12-25)20(16(11-22)21(23)24-18)14-6-7-19(26-3)15(10-14)13-27-5-2/h6-7,10H,4-5,8-9,12-13H2,1-3H3,(H2,23,24)
• InChIKey: VYACLEKQNMNGJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.530977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34169653
• LogD (pH = 7.4): 1.4215932
• Log P: 2.4672565
• 摩尔折射率: 108.5748 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