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

• ChemBase编号: 768008
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(nc(nc1)NCCN1CC(c2ccccc2)CCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-15-19(16(2)25)13-22-20(23-15)21-10-12-24-11-6-9-18(14-24)17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14H2,1-2H3,(H,21,22,23)
• InChIKey: PDHUVMLHDBQIRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15627043
• LogD (pH = 7.4): 1.6010522
• Log P: 2.2581048
• 摩尔折射率: 102.5841 cm^3
• 极化性: 38.38916 Å^3
• 极化表面积: 58.12 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: 3.02
• LOG S: -3.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6