N-ethyl-5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 740820
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-21-20-22-11-17(12-23-20)19(25)24-10-4-5-16(13-24)14-26-18-8-6-15(2)7-9-18/h6-9,11-12,16H,3-5,10,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: FCOKFLFISCXZMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5238028
• LogD (pH = 7.4): 2.523889
• Log P: 2.52389
• 摩尔折射率: 104.2271 cm^3
• 极化性: 38.55542 Å^3
• 极化表面积: 67.35 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: 1.96
• LOG S: -3.46
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6