2-(butylsulfanyl)-N4-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidine-4,6-diamine

• ChemBase编号: 818422
• 分子式: C19H34N6S
• 平均质量: 378.57846
• 单一同位素质量: 378.25656612
• SMILES: n1c(nc(cc1NCC1(N2CCN(CC2)C)CCCC1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCC2(CCCC2)N2CCN(CC2)C)cc(n1)N
• InChI: InChI=1S/C19H34N6S/c1-3-4-13-26-18-22-16(20)14-17(23-18)21-15-19(7-5-6-8-19)25-11-9-24(2)10-12-25/h14H,3-13,15H2,1-2H3,(H3,20,21,22,23)
• InChIKey: UCUVYDYWOFXGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-N4-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidine-4,6-diamine
• IUPAC传统名: 2-(butylsulfanyl)-N4-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidine-4,6-diamine
• 别名: 2-(butylthio)-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 19.48939
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8153044
• LogD (pH = 7.4): 2.1323564
• Log P: 3.5538616
• 摩尔折射率: 115.2432 cm^3
• 极化性: 43.107693 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.44
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 8