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

• ChemBase编号: 328975
• 分子式: C17H18ClN5
• 平均质量: 327.81132
• 单一同位素质量: 327.12507328
• SMILES: c1(c(nn(c1)C)C)c1nc(NC(c2ccc(cc2)Cl)C)ncc1
• Canonical SMILES: Clc1ccc(cc1)C(Nc1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C17H18ClN5/c1-11(13-4-6-14(18)7-5-13)20-17-19-9-8-16(21-17)15-10-23(3)22-12(15)2/h4-11H,1-3H3,(H,19,20,21)
• InChIKey: NLPGZFFTXNVOBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.139952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5365443
• LogD (pH = 7.4): 3.538671
• Log P: 3.5386984
• 摩尔折射率: 104.9574 cm^3
• 极化性: 36.100666 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.46
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4