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

• ChemBase编号: 864045
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: N1(CC(c2cc(c3c(C)cccc3)ncc2)CC1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(C1)c1ccnc(c1)c1ccccc1C
• InChI: InChI=1S/C23H27N5/c1-3-24-23-26-13-18(14-27-23)15-28-11-9-20(16-28)19-8-10-25-22(12-19)21-7-5-4-6-17(21)2/h4-8,10,12-14,20H,3,9,11,15-16H2,1-2H3,(H,24,26,27)
• InChIKey: RGNVMGCWQBTHIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77282536
• LogD (pH = 7.4): 2.5265646
• Log P: 3.7329032
• 摩尔折射率: 115.9095 cm^3
• 极化性: 44.756966 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.21
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6