4-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-methylpyrimidin-2-amine

• ChemBase编号: 598296
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(nc(c(c1)C)CC)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: CCc1nc(NCc2c[nH]nc2c2ccc(cc2)OC)ncc1C
• InChI: InChI=1S/C18H21N5O/c1-4-16-12(2)9-19-18(22-16)20-10-14-11-21-23-17(14)13-5-7-15(24-3)8-6-13/h5-9,11H,4,10H2,1-3H3,(H,21,23)(H,19,20,22)
• InChIKey: MCZQSCOJOVOOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-methylpyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-methylpyrimidin-2-amine
• 别名: 4-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.444688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4383492
• LogD (pH = 7.4): 3.4505308
• Log P: 3.4506886
• 摩尔折射率: 96.6491 cm^3
• 极化性: 36.757988 Å^3
• 极化表面积: 75.72 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: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.4
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6