1-(2-amino-5-ethylpyrimidin-4-yl)-N-benzyl-N-ethylpiperidine-4-carboxamide

• ChemBase编号: 327586
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(N2CCC(C(=O)N(Cc3ccccc3)CC)CC2)c(cnc1N)CC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1nc(N)ncc1CC)Cc1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-3-17-14-23-21(22)24-19(17)26-12-10-18(11-13-26)20(27)25(4-2)15-16-8-6-5-7-9-16/h5-9,14,18H,3-4,10-13,15H2,1-2H3,(H2,22,23,24)
• InChIKey: OGVVRACMTJZNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5-ethylpyrimidin-4-yl)-N-benzyl-N-ethylpiperidine-4-carboxamide
• IUPAC传统名: 1-(2-amino-5-ethylpyrimidin-4-yl)-N-benzyl-N-ethylpiperidine-4-carboxamide
• 别名: 1-(2-amino-5-ethylpyrimidin-4-yl)-N-benzyl-N-ethylpiperidine-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.2010121
• Log P: 3.3548882
• 摩尔折射率: 111.1117 cm^3
• 极化性: 41.06412 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.56274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1339743

Provided by Chembridge

• Log P: 2.95
• LOG S: -4.67
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1