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

• ChemBase编号: 569417
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(N(Cc2n[nH]c(c2)C)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1cnn(c1)c1ccccc1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C19H19N7/c1-14-10-16(24-23-14)13-25(2)19-20-9-8-18(22-19)15-11-21-26(12-15)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,23,24)
• InChIKey: ITLWHYHVLWLZBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2635834
• LogD (pH = 7.4): 3.26513
• Log P: 3.2651498
• 摩尔折射率: 103.1503 cm^3
• 极化性: 39.580616 Å^3
• 极化表面积: 75.52 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: 3.08
• LOG S: -4.35
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5