6-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 673686
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)C
• InChI: InChI=1S/C19H24N4O2/c1-3-22(2)19(8-5-4-6-9-19)13-23-10-7-16-15(18(23)25)11-14(12-20)17(24)21-16/h7,10-11H,3-6,8-9,13H2,1-2H3,(H,21,24)
• InChIKey: SBJZWXDPEFVBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.774011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2680452
• LogD (pH = 7.4): -1.0020087
• Log P: 0.16967112
• 摩尔折射率: 98.3348 cm^3
• 极化性: 36.605225 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.58
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 4