1-{4-[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 535461
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(nc(c(cn1)C(NC1CCN(C(=O)C)CC1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C21H35N5O/c1-15(23-18-10-12-26(13-11-18)17(3)27)20-14-22-21(24-16(20)2)25(4)19-8-6-5-7-9-19/h14-15,18-19,23H,5-13H2,1-4H3
• InChIKey: SLZMLWISJHKMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)amino]piperidin-1-yl}ethanone
• 别名: 5-{1-[(1-acetyl-4-piperidinyl)amino]ethyl}-N-cyclohexyl-N,4-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1382785
• LogD (pH = 7.4): 0.11890406
• Log P: 1.9958303
• 摩尔折射率: 110.0917 cm^3
• 极化性: 42.179718 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.65
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5