ethyl 1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 682940
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)nc(nc(c1)C)N
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(C)nc(n1)N)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN4O3/c1-3-29-19(28)21(13-15-4-6-16(22)7-5-15)8-10-26(11-9-21)18(27)17-12-14(2)24-20(23)25-17/h4-7,12H,3,8-11,13H2,1-2H3,(H2,23,24,25)
• InChIKey: ACUVIBRAZSSIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(2-amino-6-methyl-4-pyrimidinyl)carbonyl]-4-(4-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.17774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0280397
• LogD (pH = 7.4): 3.0290399
• Log P: 3.0290527
• 摩尔折射率: 112.3614 cm^3
• 极化性: 42.399796 Å^3
• 极化表面积: 98.41 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: 2.43
• LOG S: -4.86
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 4