2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 607105
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2nc(c(c(c2C)c2cnc(nc2)C(C)C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)C(C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C18H19N7/c1-10(2)18-21-6-12(7-22-18)15-11(3)16(13-8-23-25(4)9-13)24-17(20)14(15)5-19/h6-10H,1-4H3,(H2,20,24)
• InChIKey: ZKNRHSWTLIPNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-isopropylpyrimidin-5-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-isopropylpyrimidin-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7491581
• LogD (pH = 7.4): 2.7494147
• Log P: 2.7494178
• 摩尔折射率: 108.9717 cm^3
• 极化性: 38.32818 Å^3
• 极化表面积: 106.3 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.64
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 3