1-(2-methylpyridin-4-yl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase编号: 527185
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H21N5S/c1-13-12-15(4-6-19-13)22-7-3-8-23(10-9-22)17-16-5-11-24-18(16)21-14(2)20-17/h4-6,11-12H,3,7-10H2,1-2H3
• InChIKey: VFTQRUSZROFTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• 别名: 2-methyl-4-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8327774
• LogD (pH = 7.4): 2.1617131
• Log P: 3.4603252
• 摩尔折射率: 99.2301 cm^3
• 极化性: 37.028404 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 2.89
• LOG S: -4.14
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2