N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 524206
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CCc2cnccc2)cccn1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H28N4O/c1-25(19-9-3-2-4-10-19)21-18(8-6-14-23-21)16-24-20(26)12-11-17-7-5-13-22-15-17/h5-8,13-15,19H,2-4,9-12,16H2,1H3,(H,24,26)
• InChIKey: XBKGWROEYLSUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.420753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.473265
• LogD (pH = 7.4): 3.2374592
• Log P: 3.2631965
• 摩尔折射率: 104.7406 cm^3
• 极化性: 39.99852 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7