4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-phenylpropyl]pyrimidin-2-amine

• ChemBase编号: 420659
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c(nn(c1)C)C)c1nc(N[C@H](c2ccccc2)CC)ncc1
• Canonical SMILES: CC[C@@H](c1ccccc1)Nc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C18H21N5/c1-4-16(14-8-6-5-7-9-14)20-18-19-11-10-17(21-18)15-12-23(3)22-13(15)2/h5-12,16H,4H2,1-3H3,(H,19,20,21)/t16-/m0/s1
• InChIKey: BAJYMVWSAZGSQB-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.17
• LOG S: -4.15
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.4550333
• LogD (pH = 7.4): 3.457149
• Log P: 3.457176
• 摩尔折射率: 104.6766 cm^3
• 极化性: 36.11494 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.0460205
• 质子受体: 4
• 质子供体: 1