5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 604531
• 分子式: C13H13N5S2
• 平均质量: 303.40582
• 单一同位素质量: 303.06123744
• SMILES: c1(c2c(nc(n1)C)ccs2)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Cc1nc(N2CCc3c(C2)sc(n3)N)c2c(n1)ccs2
• InChI: InChI=1S/C13H13N5S2/c1-7-15-9-3-5-19-11(9)12(16-7)18-4-2-8-10(6-18)20-13(14)17-8/h3,5H,2,4,6H2,1H3,(H2,14,17)
• InChIKey: AITLNEIJDRGXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.750536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0253873
• LogD (pH = 7.4): 3.126733
• Log P: 3.1281128
• 摩尔折射率: 81.5675 cm^3
• 极化性: 30.845585 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.27
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 1