N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(4-ethylpiperazin-1-yl)acetamide

• ChemBase编号: 628199
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CN2CCN(CC2)CC)cccn1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H35N5O/c1-3-25-12-14-26(15-13-25)17-20(27)23-16-18-8-7-11-22-21(18)24(2)19-9-5-4-6-10-19/h7-8,11,19H,3-6,9-10,12-17H2,1-2H3,(H,23,27)
• InChIKey: HTYZJJURZWASJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(4-ethylpiperazin-1-yl)acetamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(4-ethylpiperazin-1-yl)acetamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2-(4-ethyl-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.540119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7539937
• LogD (pH = 7.4): 1.6665933
• Log P: 2.2973864
• 摩尔折射率: 111.8023 cm^3
• 极化性: 42.836674 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -1.83
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6