{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 375175
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: c1(c(n[nH]c1)C)CN(Cc1cnc(nc1)SC(CC)C)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(Cc1c[nH]nc1C)C)C
• InChI: InChI=1S/C15H23N5S/c1-5-11(2)21-15-16-6-13(7-17-15)9-20(4)10-14-8-18-19-12(14)3/h6-8,11H,5,9-10H2,1-4H3,(H,18,19)
• InChIKey: NUWYUBDGKOVLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(3-methyl-1H-pyrazol-4-yl)methyl]{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-[2-(sec-butylthio)pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.941817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0564257
• LogD (pH = 7.4): 2.4066489
• Log P: 2.5465121
• 摩尔折射率: 90.6512 cm^3
• 极化性: 34.18957 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.61
• LOG S: -2.65
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7