N4-methyl-N2-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 416174
• 分子式: C15H15N5S
• 平均质量: 297.3781
• 单一同位素质量: 297.10481651
• SMILES: n1c(nccc1NC)NCc1sc(cc1)c1ncccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C15H15N5S/c1-16-14-7-9-18-15(20-14)19-10-11-5-6-13(21-11)12-4-2-3-8-17-12/h2-9H,10H2,1H3,(H2,16,18,19,20)
• InChIKey: CYQASPAOUPHUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-[(5-pyridin-2-yl-2-thienyl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.442336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.432866
• LogD (pH = 7.4): 2.5117068
• Log P: 2.717999
• 摩尔折射率: 87.2633 cm^3
• 极化性: 32.805367 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.15
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5