1-[4-methyl-2-({[4-(3-methylpiperidin-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 719528
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(nc(nc1)NCc1ccc(N2CC(CCC2)C)cc1)C)C(=O)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C20H26N4O/c1-14-5-4-10-24(13-14)18-8-6-17(7-9-18)11-21-20-22-12-19(16(3)25)15(2)23-20/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,21,22,23)
• InChIKey: KTZACPDDIUDIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-({[4-(3-methylpiperidin-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-({[4-(3-methylpiperidin-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethanone
• 别名: 1-(4-methyl-2-{[4-(3-methylpiperidin-1-yl)benzyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.11277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.60665
• LogD (pH = 7.4): 2.9319754
• Log P: 2.9381733
• 摩尔折射率: 103.5112 cm^3
• 极化性: 38.07352 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.1
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5