5,6-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 718420
• 分子式: C16H14N6S2
• 平均质量: 354.45256
• 单一同位素质量: 354.07213648
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H14N6S2/c1-9-10(2)24-15-12(9)13(20-8-21-15)19-6-11-7-23-16(22-11)14-17-4-3-5-18-14/h3-5,7-8H,6H2,1-2H3,(H,19,20,21)
• InChIKey: GVVONEOMRQVUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.727524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.808999
• LogD (pH = 7.4): 3.8171449
• Log P: 3.8172498
• 摩尔折射率: 117.9594 cm^3
• 极化性: 35.789658 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4