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

• ChemBase编号: 794515
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(Cc2cnc(nc2)c2ncccc2)C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-15(25)20-10-8-17-6-3-5-11-24(17)14-16-12-22-19(23-13-16)18-7-2-4-9-21-18/h2,4,7,9,12-13,17H,3,5-6,8,10-11,14H2,1H3,(H,20,25)
• InChIKey: YOMQBDWKYFDIND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.82376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3132042
• LogD (pH = 7.4): 0.4761593
• Log P: 1.4908253
• 摩尔折射率: 108.2184 cm^3
• 极化性: 38.347923 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.32
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6