5-butyl-6-methyl-N4-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 703296
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: n1c(c(c(nc1N)C)CCCC)NCCc1ncsc1
• Canonical SMILES: CCCCc1c(NCCc2cscn2)nc(nc1C)N
• InChI: InChI=1S/C14H21N5S/c1-3-4-5-12-10(2)18-14(15)19-13(12)16-7-6-11-8-20-9-17-11/h8-9H,3-7H2,1-2H3,(H3,15,16,18,19)
• InChIKey: HAGXSKQZAFPEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-6-methyl-N4-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-butyl-6-methyl-N4-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-butyl-6-methyl-N~4~-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.745558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84661734
• LogD (pH = 7.4): 2.0741196
• Log P: 2.6470792
• 摩尔折射率: 85.3099 cm^3
• 极化性: 30.846087 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 3.49
• LOG S: -4.12
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7