4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrimidin-2-amine

• ChemBase编号: 853275
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(nn(c1)C)C)c1nc(N[C@@H](c2ccc(cc2)OC)C)ncc1
• Canonical SMILES: COc1ccc(cc1)[C@H](Nc1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C18H21N5O/c1-12(14-5-7-15(24-4)8-6-14)20-18-19-10-9-17(21-18)16-11-23(3)22-13(16)2/h5-12H,1-4H3,(H,19,20,21)/t12-/m1/s1
• InChIKey: HEIOHTLENIJDAN-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.75

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.139902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7748284
• LogD (pH = 7.4): 2.7769551
• Log P: 2.7769823
• 摩尔折射率: 106.6158 cm^3
• 极化性: 36.765392 Å^3
• 极化表面积: 64.86 Å^2