N-(butan-2-yl)-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide

• ChemBase编号: 326421
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N(C(=O)C)(CC1=CCN(Cc2ncccn2)CC1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)C)CC1=CCN(CC1)Cc1ncccn1)C
• InChI: InChI=1S/C17H26N4O/c1-4-14(2)21(15(3)22)12-16-6-10-20(11-7-16)13-17-18-8-5-9-19-17/h5-6,8-9,14H,4,7,10-13H2,1-3H3
• InChIKey: ITWZESILVMFTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-N-{[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91560113
• LogD (pH = 7.4): 1.312956
• Log P: 1.3213261
• 摩尔折射率: 89.6264 cm^3
• 极化性: 34.24179 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 0.29
• LOG S: -2.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6