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

• ChemBase编号: 455409
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12c(c(c(nc1CCN(C2)C)N)C#N)c1cnc(nc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CN(CC2)C
• InChI: InChI=1S/C15H16N6O/c1-21-4-3-12-11(8-21)13(10(5-16)14(17)20-12)9-6-18-15(22-2)19-7-9/h6-7H,3-4,8H2,1-2H3,(H2,17,20)
• InChIKey: NCSLTFRYYJRQBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.42427
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3324
• LogD (pH = 7.4): -0.6047195
• Log P: 0.6331396
• 摩尔折射率: 84.1208 cm^3
• 极化性: 32.175694 Å^3
• 极化表面积: 100.95 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.37
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2