2-(butylsulfanyl)-N4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-4,6-diamine

• ChemBase编号: 713012
• 分子式: C14H22N6S
• 平均质量: 306.42968
• 单一同位素质量: 306.16266573
• SMILES: c1(c([nH]nc1C)C)CNc1nc(nc(c1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCc2c(C)n[nH]c2C)cc(n1)N
• InChI: InChI=1S/C14H22N6S/c1-4-5-6-21-14-17-12(15)7-13(18-14)16-8-11-9(2)19-20-10(11)3/h7H,4-6,8H2,1-3H3,(H,19,20)(H3,15,16,17,18)
• InChIKey: IYMKFZCWFDCVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-N4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-4,6-diamine
• IUPAC传统名: 2-(butylsulfanyl)-N4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-4,6-diamine
• 别名: 2-(butylthio)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 15.045564
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0142076
• LogD (pH = 7.4): 2.3414326
• Log P: 2.7692156
• 摩尔折射率: 92.9124 cm^3
• 极化性: 33.022137 Å^3
• 极化表面积: 92.51 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: 3
• 质子供体: 3
• Log P: 3.02
• LOG S: -4.01
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7