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

• ChemBase编号: 661915
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: c1(nc(c2cnccc2)ccn1)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(c1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C15H16N6/c1-20(10-12-8-18-21(2)11-12)15-17-7-5-14(19-15)13-4-3-6-16-9-13/h3-9,11H,10H2,1-2H3
• InChIKey: SLEQXJPLECYGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7792642
• LogD (pH = 7.4): 1.8039775
• Log P: 1.8043017
• 摩尔折射率: 93.2202 cm^3
• 极化性: 31.580584 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.59
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4