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

• ChemBase编号: 525064
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12c(c(c(nc1CCN(C2)C)N)C#N)c1cc2c(OCCO2)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc3c(c1)OCCO3)CN(CC2)C
• InChI: InChI=1S/C18H18N4O2/c1-22-5-4-14-13(10-22)17(12(9-19)18(20)21-14)11-2-3-15-16(8-11)24-7-6-23-15/h2-3,8H,4-7,10H2,1H3,(H2,20,21)
• InChIKey: ISGPMCLBSRIYLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.522217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4377652
• LogD (pH = 7.4): 0.28324646
• Log P: 1.5486678
• 摩尔折射率: 92.0047 cm^3
• 极化性: 35.740635 Å^3
• 极化表面积: 84.4 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.6
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 1