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

• ChemBase编号: 372421
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1CCC(Nc2nc(ncc2CC)C)CC1)Nc1ccccc1
• Canonical SMILES: CCc1cnc(nc1NC1CCN(CC1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H25N5O/c1-3-15-13-20-14(2)21-18(15)22-17-9-11-24(12-10-17)19(25)23-16-7-5-4-6-8-16/h4-8,13,17H,3,9-12H2,1-2H3,(H,23,25)(H,20,21,22)
• InChIKey: NRWATYOTGOHSKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2810879
• LogD (pH = 7.4): 2.9921935
• Log P: 3.0165744
• 摩尔折射率: 102.3503 cm^3
• 极化性: 37.292072 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.55
• LOG S: -3.85
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4