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

• ChemBase编号: 719455
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12c(c(c(nc1CCN(C(=O)C1CC1)C2)N)C#N)c1cnc(nc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H18N6O2/c1-26-18-21-7-11(8-22-18)15-12(6-19)16(20)23-14-4-5-24(9-13(14)15)17(25)10-2-3-10/h7-8,10H,2-5,9H2,1H3,(H2,20,23)
• InChIKey: XGGLWAUGMHJGKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.15922
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6395696
• LogD (pH = 7.4): 0.6398269
• Log P: 0.6398302
• 摩尔折射率: 95.7912 cm^3
• 极化性: 36.74121 Å^3
• 极化表面积: 118.02 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.69
• 极化表面积: 118.02 Å^2
• 可自由旋转的化学键: 3