2-methyl-6-{[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}pyrimidin-4-ol

• ChemBase编号: 419824
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12c(N3CCC(NCc4nc(nc(c4)O)C)CC3)ncnc1sc(c2)C
• Canonical SMILES: Oc1cc(CNC2CCN(CC2)c2ncnc3c2cc(s3)C)nc(n1)C
• InChI: InChI=1S/C18H22N6OS/c1-11-7-15-17(20-10-21-18(15)26-11)24-5-3-13(4-6-24)19-9-14-8-16(25)23-12(2)22-14/h7-8,10,13,19H,3-6,9H2,1-2H3,(H,22,23,25)
• InChIKey: SIHVKSWJTDHRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}pyrimidin-4-ol
• 别名: 2-methyl-6-({[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino}methyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.961547
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7760457
• LogD (pH = 7.4): 2.5200353
• Log P: 3.1144626
• 摩尔折射率: 103.6433 cm^3
• 极化性: 38.984818 Å^3
• 极化表面积: 87.06 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: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.27
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 4