4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 521175
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nn(c(c1)c1ccccc1)C
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1nn(c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C20H21N7/c1-14-17(13-26(2)24-14)18-9-10-21-20(23-18)22-12-16-11-19(27(3)25-16)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,21,22,23)
• InChIKey: KDNGWKOGGKCLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-5-phenylpyrazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.8207035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.592396
• LogD (pH = 7.4): 2.5946085
• Log P: 2.5946372
• 摩尔折射率: 129.1287 cm^3
• 极化性: 41.949642 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5