5-methyl-N4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 650711
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n1c(c(cnc1N)C)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: Nc1ncc(c(n1)NC1CCCN(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C15H19N5OS/c1-10-8-17-15(16)19-13(10)18-11-4-2-6-20(9-11)14(21)12-5-3-7-22-12/h3,5,7-8,11H,2,4,6,9H2,1H3,(H3,16,17,18,19)
• InChIKey: LJZBAZTUYWBDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-[1-(2-thienylcarbonyl)piperidin-3-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.642275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6882635
• LogD (pH = 7.4): 1.7645404
• Log P: 1.9584118
• 摩尔折射率: 89.9791 cm^3
• 极化性: 32.197628 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.42
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3