N-ethyl-4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidine-1-carboxamide

• ChemBase编号: 838064
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1CCC(NCc2cnc(nc2)c2cc(ccc2)C)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H27N5O/c1-3-21-20(26)25-9-7-18(8-10-25)22-12-16-13-23-19(24-14-16)17-6-4-5-15(2)11-17/h4-6,11,13-14,18,22H,3,7-10,12H2,1-2H3,(H,21,26)
• InChIKey: RMNDCFRRWVNOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidine-1-carboxamide
• 别名: N-ethyl-4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.092941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0732067
• LogD (pH = 7.4): 0.4131827
• Log P: 2.0840135
• 摩尔折射率: 114.4669 cm^3
• 极化性: 40.296043 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.11
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5