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

• ChemBase编号: 863777
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)C(C)C)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)C(C)C)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H19N7/c1-9(2)18-21-7-12(8-22-18)13-5-15(23-17(20)14(13)6-19)16-10(3)24-25-11(16)4/h5,7-9H,1-4H3,(H2,20,23)(H,24,25)
• InChIKey: JZHURASAFGLMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.5696766
• LogD (pH = 7.4): 2.5712566
• Log P: 2.571277
• 摩尔折射率: 98.4557 cm^3
• 极化性: 38.32766 Å^3
• 极化表面积: 117.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.345639
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 2.65
• LOG S: -4.16
• 极化表面积: 117.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2