N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 829677
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H25N5OS/c1-26-12-11-24-9-7-17(8-10-24)22-18(25)15-13-20-19(21-14-15)23-16-5-3-2-4-6-16/h2-6,13-14,17H,7-12H2,1H3,(H,22,25)(H,20,21,23)
• InChIKey: LYQAKUGPDOJOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.769778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93799835
• LogD (pH = 7.4): 0.7775005
• Log P: 2.0619388
• 摩尔折射率: 107.7066 cm^3
• 极化性: 40.696453 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7