3-methyl-7-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 574541
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)CN2Cc3c(c(C#N)c(nc3)C)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C22H24N4O/c1-15-5-6-21-17(10-15)4-3-8-26(21)22(27)14-25-9-7-19-18(13-25)12-24-16(2)20(19)11-23/h5-6,10,12H,3-4,7-9,13-14H2,1-2H3
• InChIKey: XOOGOMRGHMICHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 3-methyl-7-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 3-methyl-7-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 17.539682
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9047819
• LogD (pH = 7.4): 2.4828396
• Log P: 2.498555
• 摩尔折射率: 106.4961 cm^3
• 极化性: 40.30009 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.92
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2