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

• ChemBase编号: 646204
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)C(C)C)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nc(N)c(c(c1)c1cnc(nc1)C(C)C)C#N)C
• InChI: InChI=1S/C20H23N7/c1-5-6-27-11-17(13(4)26-27)18-7-15(16(8-21)19(22)25-18)14-9-23-20(12(2)3)24-10-14/h7,9-12H,5-6H2,1-4H3,(H2,22,25)
• InChIKey: MBDUZDNWEMIAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3-methyl-1-propyl-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)-6-(3-methyl-1-propylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-isopropylpyrimidin-5-yl)-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.071817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2928963
• LogD (pH = 7.4): 3.2933264
• Log P: 3.2933319
• 摩尔折射率: 117.7946 cm^3
• 极化性: 42.017815 Å^3
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.76
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 5