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

• ChemBase编号: 486141
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(c(c(nc1CCN(C2)c1cc(OC)ccc1)N)C#N)C1COCC1
• Canonical SMILES: COc1cccc(c1)N1CCc2c(C1)c(C1COCC1)c(c(n2)N)C#N
• InChI: InChI=1S/C20H22N4O2/c1-25-15-4-2-3-14(9-15)24-7-5-18-17(11-24)19(13-6-8-26-12-13)16(10-21)20(22)23-18/h2-4,9,13H,5-8,11-12H2,1H3,(H2,22,23)
• InChIKey: YKMWWEWLFSDSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3-methoxyphenyl)-4-(oxolan-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3-methoxyphenyl)-4-(oxolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(3-methoxyphenyl)-4-(tetrahydrofuran-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.758606
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.169579
• LogD (pH = 7.4): 2.1775343
• Log P: 2.1776366
• 摩尔折射率: 101.9349 cm^3
• 极化性: 37.622513 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.19
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3