5-ethyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 475942
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(ncc(cn1)CC)NCc1ccc(CN2CCCC2)cc1
• Canonical SMILES: CCc1cnc(nc1)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C18H24N4/c1-2-15-11-19-18(20-12-15)21-13-16-5-7-17(8-6-16)14-22-9-3-4-10-22/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,19,20,21)
• InChIKey: YAIRUPGIMYYBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-2-amine
• 别名: 5-ethyl-N-[4-(pyrrolidin-1-ylmethyl)benzyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.209807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12070522
• LogD (pH = 7.4): 1.259008
• Log P: 3.230957
• 摩尔折射率: 93.2006 cm^3
• 极化性: 34.737255 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.88
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6