4-amino-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyrimidine-5-carbonitrile

• ChemBase编号: 822372
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: n1(c2c(c3nc(c(C#N)cn3)N)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: N#Cc1cnc(nc1N)c1ccc(cc1n1nc(cc1C)C)C
• InChI: InChI=1S/C17H16N6/c1-10-4-5-14(17-20-9-13(8-18)16(19)21-17)15(6-10)23-12(3)7-11(2)22-23/h4-7,9H,1-3H3,(H2,19,20,21)
• InChIKey: ONEROUPKIHMNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.299397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9472938
• LogD (pH = 7.4): 2.9486823
• Log P: 2.9487002
• 摩尔折射率: 102.013 cm^3
• 极化性: 34.162266 Å^3
• 极化表面积: 93.41 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: 3.2
• LOG S: -4.42
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 2