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

• ChemBase编号: 843711
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c3c1cccc3)OC)CN(CC2)C
• InChI: InChI=1S/C21H20N4O/c1-25-10-9-18-17(12-25)20(16(11-22)21(23)24-18)15-7-8-19(26-2)14-6-4-3-5-13(14)15/h3-8H,9-10,12H2,1-2H3,(H2,23,24)
• InChIKey: KXEJYBUAOOXIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-methoxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-methoxynaphthalen-1-yl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(4-methoxy-1-naphthyl)-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.508307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.114070214
• LogD (pH = 7.4): 1.6086278
• Log P: 2.8673408
• 摩尔折射率: 103.9607 cm^3
• 极化性: 41.551052 Å^3
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.15
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2