2-(butylsulfanyl)-N4-[(1,4-dimethylpiperazin-2-yl)methyl]pyrimidine-4,6-diamine

• ChemBase编号: 669164
• 分子式: C15H28N6S
• 平均质量: 324.48802
• 单一同位素质量: 324.20961593
• SMILES: n1c(nc(cc1NCC1N(CCN(C1)C)C)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCC2CN(C)CCN2C)cc(n1)N
• InChI: InChI=1S/C15H28N6S/c1-4-5-8-22-15-18-13(16)9-14(19-15)17-10-12-11-20(2)6-7-21(12)3/h9,12H,4-8,10-11H2,1-3H3,(H3,16,17,18,19)
• InChIKey: VMUKAEASJPZPBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.614573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6902928
• LogD (pH = 7.4): 1.3284338
• Log P: 2.335158
• 摩尔折射率: 98.6106 cm^3
• 极化性: 36.468018 Å^3
• 极化表面积: 70.31 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: 1.55
• LOG S: -1.88
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7