N-[(1-methylpiperidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 685556
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(ncc(C(=O)NCC2CN(CCC2)C)cn1)Nc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H23N5O/c1-23-9-5-6-14(13-23)10-19-17(24)15-11-20-18(21-12-15)22-16-7-3-2-4-8-16/h2-4,7-8,11-12,14H,5-6,9-10,13H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: MCPRUZSRJKLCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(1-methylpiperidin-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.757027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3633004
• LogD (pH = 7.4): 0.28269753
• Log P: 1.7717272
• 摩尔折射率: 95.2999 cm^3
• 极化性: 35.793705 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: 1.39
• LOG S: -2.76
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5