N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 647036
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: n1(c(nnc1C)SCCNc1nc(nc2c1cccn2)C)CC
• Canonical SMILES: CCn1c(SCCNc2nc(C)nc3c2cccn3)nnc1C
• InChI: InChI=1S/C15H19N7S/c1-4-22-11(3)20-21-15(22)23-9-8-17-14-12-6-5-7-16-13(12)18-10(2)19-14/h5-7H,4,8-9H2,1-3H3,(H,16,17,18,19)
• InChIKey: CSRNAVVNUNYGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.622404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7141442
• LogD (pH = 7.4): 1.7146627
• Log P: 1.7146692
• 摩尔折射率: 97.1295 cm^3
• 极化性: 35.039757 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.08
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6