methyl N-{1-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]ethyl}carbamate

• ChemBase编号: 356198
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C(NC(=O)OC)C)cccn1
• Canonical SMILES: COC(=O)NC(C(=O)NCc1cccnc1N(C1CCCCC1)C)C
• InChI: InChI=1S/C18H28N4O3/c1-13(21-18(24)25-3)17(23)20-12-14-8-7-11-19-16(14)22(2)15-9-5-4-6-10-15/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: XSPMCOMBWYYUHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.316951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5867168
• LogD (pH = 7.4): 2.260317
• Log P: 2.2847326
• 摩尔折射率: 96.4956 cm^3
• 极化性: 36.9098 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.25
• LOG S: -3.66
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7