4-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 581642
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc(c1C)CC)N)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H26N6O/c1-3-16-13(2)17(24-18(20)23-16)21-15-9-11-25(12-10-15)19(26)22-14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H,22,26)(H3,20,21,23,24)
• InChIKey: RAKDHLMKOSWZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-N-phenylpiperidine-1-carboxamide
• 别名: 4-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.42418
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7181393
• LogD (pH = 7.4): 1.9998264
• Log P: 2.473558
• 摩尔折射率: 106.9897 cm^3
• 极化性: 38.434017 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.07
• LOG S: -4.29
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4