5,6-dimethyl-N-[3-(pyridin-3-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 430510
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCCc1cnccc1
• Canonical SMILES: Cc1sc2c(c1C)c(NCCCc1cccnc1)ncn2
• InChI: InChI=1S/C16H18N4S/c1-11-12(2)21-16-14(11)15(19-10-20-16)18-8-4-6-13-5-3-7-17-9-13/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,18,19,20)
• InChIKey: RHBOISUJQKTUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[3-(pyridin-3-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[3-(pyridin-3-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-(3-pyridin-3-ylpropyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.641682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4693792
• LogD (pH = 7.4): 3.7541344
• Log P: 3.7597706
• 摩尔折射率: 88.4315 cm^3
• 极化性: 32.84992 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 3.64
• LOG S: -3.19
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5