N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 790829
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc(cc(n1)C)NCc1n[nH]c(c1)COC)c1cnccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H18N6O/c1-11-6-15(18-9-13-7-14(10-23-2)22-21-13)20-16(19-11)12-4-3-5-17-8-12/h3-8H,9-10H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: ZUCHNFBZVXUMKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.779536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.919822
• LogD (pH = 7.4): 1.4157319
• Log P: 1.4277773
• 摩尔折射率: 100.2977 cm^3
• 极化性: 33.43063 Å^3
• 极化表面积: 88.61 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: 2
• Log P: 1.06
• LOG S: -2.37
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 6