N-{2-[(4-chlorophenyl)methoxy]ethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 536894
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H22ClN5O/c1-13-18(14(2)25(3)24-13)17-8-9-21-19(23-17)22-10-11-26-12-15-4-6-16(20)7-5-15/h4-9H,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: SLWJLRABADZPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.643557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.271284
• LogD (pH = 7.4): 3.2746658
• Log P: 3.2747092
• 摩尔折射率: 116.7318 cm^3
• 极化性: 40.393448 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.81
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 11