N-ethyl-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 438834
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-3-20-19-21-12-15(13-22-19)18(24)23-10-8-16(9-11-23)25-17-7-5-4-6-14(17)2/h4-7,12-13,16H,3,8-11H2,1-2H3,(H,20,21,22)
• InChIKey: WDODUJGRJUIDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.3220215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0216453
• LogD (pH = 7.4): 2.0217314
• Log P: 2.0217326
• 摩尔折射率: 99.5079 cm^3
• 极化性: 36.717236 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.07
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5