ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 794939
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2cnc(nc2)N)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H28N4O3/c1-3-28-19(26)21(12-16-5-4-6-18(11-16)27-2)7-9-25(10-8-21)15-17-13-23-20(22)24-14-17/h4-6,11,13-14H,3,7-10,12,15H2,1-2H3,(H2,22,23,24)
• InChIKey: WBLWDDXJUFWFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(2-amino-5-pyrimidinyl)methyl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5226612
• LogD (pH = 7.4): 2.1048295
• Log P: 2.3935206
• 摩尔折射率: 109.4712 cm^3
• 极化性: 41.767586 Å^3
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.73
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 5