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

• ChemBase编号: 851698
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C17H26N6O/c1-22-13-15(12-20-22)16-3-6-18-17(21-16)19-11-14-4-7-23(8-5-14)9-10-24-2/h3,6,12-14H,4-5,7-11H2,1-2H3,(H,18,19,21)
• InChIKey: FTQFIHITUWSRTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.590766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.140648
• LogD (pH = 7.4): -0.58742553
• Log P: 1.1026667
• 摩尔折射率: 107.8423 cm^3
• 极化性: 37.268444 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.0
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7