4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidin-2-amine

• ChemBase编号: 679601
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: N1(C2(CNc3nc(ccn3)C)CCCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNc1nccc(n1)C
• InChI: InChI=1S/C17H29N5/c1-15-6-9-18-16(20-15)19-14-17(7-4-3-5-8-17)22-12-10-21(2)11-13-22/h6,9H,3-5,7-8,10-14H2,1-2H3,(H,18,19,20)
• InChIKey: RUZKYKANRBJBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidin-2-amine
• 别名: 4-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.157052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1278322
• LogD (pH = 7.4): 0.5717425
• Log P: 1.9214731
• 摩尔折射率: 92.4266 cm^3
• 极化性: 35.14071 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.99
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4