N-ethyl-2-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-amine

• ChemBase编号: 479262
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c2nc(ccn2)NCC)c(n2nccc2)cc(cc1)OC
• Canonical SMILES: CCNc1ccnc(n1)c1ccc(cc1n1cccn1)OC
• InChI: InChI=1S/C16H17N5O/c1-3-17-15-7-9-18-16(20-15)13-6-5-12(22-2)11-14(13)21-10-4-8-19-21/h4-11H,3H2,1-2H3,(H,17,18,20)
• InChIKey: CRVDZMFKOFFEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-[4-methoxy-2-(pyrazol-1-yl)phenyl]pyrimidin-4-amine
• 别名: N-ethyl-2-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4698563
• LogD (pH = 7.4): 2.7245522
• Log P: 2.7290528
• 摩尔折射率: 98.2142 cm^3
• 极化性: 33.236797 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.41
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5