6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 855239
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: c1(c2c(nc(n1)C)ccs2)N1Cc2c(CC1)nccc2
• Canonical SMILES: Cc1nc(N2CCc3c(C2)cccn3)c2c(n1)ccs2
• InChI: InChI=1S/C15H14N4S/c1-10-17-13-5-8-20-14(13)15(18-10)19-7-4-12-11(9-19)3-2-6-16-12/h2-3,5-6,8H,4,7,9H2,1H3
• InChIKey: BTKPQFMRCKRCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-(2-methylthieno[3,2-d]pyrimidin-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0007944
• LogD (pH = 7.4): 3.22606
• Log P: 3.2294683
• 摩尔折射率: 80.2444 cm^3
• 极化性: 31.021255 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 2.2
• LOG S: -2.8
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 1