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

• ChemBase编号: 776871
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• InChI: InChI=1S/C19H24N4O3/c1-3-20-19-21-12-14(13-22-19)18(24)23-10-8-17(9-11-23)26-16-6-4-15(25-2)5-7-16/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,20,21,22)
• InChIKey: DBVSBDPOPISZQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3220215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3505526
• LogD (pH = 7.4): 1.3506389
• Log P: 1.3506399
• 摩尔折射率: 100.9299 cm^3
• 极化性: 37.48378 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6