2-methyl-4-(1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidine

• ChemBase编号: 783286
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C17H19N5S/c1-11-18-7-3-14(19-11)13-4-8-22(9-5-13)17-16-15(6-10-23-16)20-12(2)21-17/h3,6-7,10,13H,4-5,8-9H2,1-2H3
• InChIKey: ZFZIQIWMVUPWJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5609214
• LogD (pH = 7.4): 3.634144
• Log P: 3.6351585
• 摩尔折射率: 92.7333 cm^3
• 极化性: 35.580364 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -5.13
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2