N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 366777
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n(ncc1)C)C(Nc1nc(nc(c1)C)c1cnccc1)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N6O/c1-12-9-16(22-17(20-12)13-5-4-7-18-10-13)21-14(11-24-3)15-6-8-19-23(15)2/h4-10,14H,11H2,1-3H3,(H,20,21,22)
• InChIKey: PGSNMMMGTCXANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.944354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.95605946
• LogD (pH = 7.4): 1.4229488
• Log P: 1.4338508
• 摩尔折射率: 115.1825 cm^3
• 极化性: 35.19463 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.39
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6