2-amino-6-(2,2-dimethyloxan-4-yl)-4-(2-methoxypyrimidin-5-yl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 745054
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(c(c(nc1N)C1CC(OCC1)(C)C)C)c1cnc(nc1)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)OC)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H23N5O2/c1-11-15(13-9-22-18(25-4)23-10-13)14(8-20)17(21)24-16(11)12-5-6-26-19(2,3)7-12/h9-10,12H,5-7H2,1-4H3,(H2,21,24)
• InChIKey: UGLUDBSQGTYXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-(2-methoxypyrimidin-5-yl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-(2-methoxypyrimidin-5-yl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(2-methoxypyrimidin-5-yl)-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3789103
• LogD (pH = 7.4): 2.384903
• Log P: 2.38498
• 摩尔折射率: 100.2867 cm^3
• 极化性: 38.63312 Å^3
• 极化表面积: 106.94 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: 2.74
• LOG S: -4.38
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3