5-ethyl-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 315519
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNc2ncc(cn2)CC)cccn1
• Canonical SMILES: CCc1cnc(nc1)NCc1cccnc1N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C23H28N6O/c1-3-18-15-25-23(26-16-18)27-17-19-7-6-10-24-22(19)29-13-11-28(12-14-29)20-8-4-5-9-21(20)30-2/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,25,26,27)
• InChIKey: YDAUPQDJYTVTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine
• 别名: 5-ethyl-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.07098
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2674088
• LogD (pH = 7.4): 3.9261181
• Log P: 3.9491603
• 摩尔折射率: 122.7139 cm^3
• 极化性: 44.847515 Å^3
• 极化表面积: 66.41 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: 3.21
• LOG S: -4.89
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 7