4-(1-methyl-1H-pyrazol-4-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 629620
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H19N7/c1-25-13-17(12-23-25)18-7-9-20-19(24-18)21-11-15-5-2-3-6-16(15)14-26-10-4-8-22-26/h2-10,12-13H,11,14H2,1H3,(H,20,21,24)
• InChIKey: LQTYVWOZMMMIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.513448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5366933
• LogD (pH = 7.4): 2.539012
• Log P: 2.5390418
• 摩尔折射率: 124.6583 cm^3
• 极化性: 38.80576 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.6
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6