3-({[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}(pyridin-4-ylmethyl)amino)propan-1-ol

• ChemBase编号: 589333
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(ncc(cn1)CN(Cc1ccncc1)CCCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCCN(Cc1ccncc1)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O/c21-19-4-2-18(3-5-19)20-23-12-17(13-24-20)15-25(10-1-11-26)14-16-6-8-22-9-7-16/h2-9,12-13,26H,1,10-11,14-15H2
• InChIKey: OIRSOEVAROYSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}(pyridin-4-ylmethyl)amino)propan-1-ol
• IUPAC传统名: 3-({[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}(pyridin-4-ylmethyl)amino)propan-1-ol
• 别名: 3-[{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}(pyridin-4-ylmethyl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9348109
• LogD (pH = 7.4): 2.4992435
• Log P: 2.7674155
• 摩尔折射率: 115.0943 cm^3
• 极化性: 40.72274 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.85
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 8