N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 664472
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C2CN(CC2)CC)cccn1
• Canonical SMILES: CCN1CCC(C1)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-3-24-13-11-17(15-24)20(25)22-14-16-8-7-12-21-19(16)23(2)18-9-5-4-6-10-18/h7-8,12,17-18H,3-6,9-11,13-15H2,1-2H3,(H,22,25)
• InChIKey: UJWBJCPVFRFQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-ethylpyrrolidine-3-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.687076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2919369
• LogD (pH = 7.4): 0.60026515
• Log P: 2.756733
• 摩尔折射率: 103.2945 cm^3
• 极化性: 39.46762 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.04
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6