N-ethyl-5-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 660289
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N5O2/c1-3-20-19-21-11-14(12-22-19)18(25)24-10-4-5-16(13-24)23-15-6-8-17(26-2)9-7-15/h6-9,11-12,16,23H,3-5,10,13H2,1-2H3,(H,20,21,22)
• InChIKey: WRFVQFFJSKMRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.32095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.074898
• LogD (pH = 7.4): 1.4313648
• Log P: 1.4384923
• 摩尔折射率: 104.4397 cm^3
• 极化性: 37.93851 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 0.46
• LOG S: -2.18
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6