N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(piperidin-1-yl)acetamide

• ChemBase编号: 732250
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(ncc(c1C)C(NC(=O)CN1CCCCC1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CN1CCCCC1
• InChI: InChI=1S/C19H25N5O/c1-14(22-18(25)13-24-10-4-3-5-11-24)17-12-21-19(23-15(17)2)16-6-8-20-9-7-16/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: CQJDRVQUEXWYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(piperidin-1-yl)acetamide
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.921367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5353313
• LogD (pH = 7.4): 1.111721
• Log P: 1.4706646
• 摩尔折射率: 108.475 cm^3
• 极化性: 38.260204 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.97
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5