2-methyl-N-(thiolan-3-yl)pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 517559
• 分子式: C12H14N4S
• 平均质量: 246.33136
• 单一同位素质量: 246.09391747
• SMILES: c1(nc(nc2c1cccn2)C)NC1CCSC1
• Canonical SMILES: Cc1nc(NC2CSCC2)c2c(n1)nccc2
• InChI: InChI=1S/C12H14N4S/c1-8-14-11-10(3-2-5-13-11)12(15-8)16-9-4-6-17-7-9/h2-3,5,9H,4,6-7H2,1H3,(H,13,14,15,16)
• InChIKey: DNMNIVHETWIMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(thiolan-3-yl)pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-(thiolan-3-yl)pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-(tetrahydro-3-thienyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.757463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8706303
• LogD (pH = 7.4): 1.8706971
• Log P: 1.870698
• 摩尔折射率: 73.0898 cm^3
• 极化性: 27.083591 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.84
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 2