N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-(piperidin-3-yl)benzamide

• ChemBase编号: 788063
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C19H25N5O2/c1-13-11-17(25)24-19(23-13)22-10-9-21-18(26)15-6-4-14(5-7-15)16-3-2-8-20-12-16/h4-7,11,16,20H,2-3,8-10,12H2,1H3,(H,21,26)(H2,22,23,24,25)
• InChIKey: PSLOTKJMIBJPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-4-(piperidin-3-yl)benzamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.049599
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4837575
• LogD (pH = 7.4): -1.5793935
• Log P: -0.089099
• 摩尔折射率: 102.1503 cm^3
• 极化性: 38.08657 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.77
• LOG S: -2.45
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6