N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(pyridin-4-yl)acetamide

• ChemBase编号: 442500
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc(c(cn1)C(NC(=O)Cc1ccncc1)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)Cc1ccncc1
• InChI: InChI=1S/C21H29N5O/c1-16(24-20(27)14-18-8-10-22-11-9-18)19-15-23-21(25-17(19)2)26-12-6-4-3-5-7-13-26/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,24,27)
• InChIKey: REOFFYWILYHJQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.992645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5632696
• LogD (pH = 7.4): 2.6835015
• Log P: 2.6852965
• 摩尔折射率: 107.9334 cm^3
• 极化性: 40.866596 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.11
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5