2-amino-4-(2,2-dimethyloxan-4-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 729596
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c2nc(c(c(c2C)C2CC(OCC2)(C)C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1C1CCOC(C1)(C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C18H23N5O/c1-11-15(12-5-6-24-18(2,3)7-12)14(8-19)17(20)22-16(11)13-9-21-23(4)10-13/h9-10,12H,5-7H2,1-4H3,(H2,20,22)
• InChIKey: PXSTYDLGTYRTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,2-dimethyloxan-4-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,2-dimethyloxan-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.470059
• LogD (pH = 7.4): 2.4711883
• Log P: 2.4712029
• 摩尔折射率: 106.1425 cm^3
• 极化性: 36.466694 Å^3
• 极化表面积: 89.75 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.22
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 2