2-methyl-6-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 866095
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc2c(s1)cc(cc2)C)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)c1sc2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H20N4OS/c1-11-5-6-14-16(8-11)24-18(21-14)22-7-3-4-13(10-22)15-9-17(23)20-12(2)19-15/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,19,20,23)
• InChIKey: NJVDJVBUTRQBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(6-methyl-1,3-benzothiazol-2-yl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.671231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9487224
• LogD (pH = 7.4): 4.949466
• Log P: 4.949478
• 摩尔折射率: 95.8886 cm^3
• 极化性: 37.082813 Å^3
• 极化表面积: 62.14 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: 1
• Log P: 1.92
• LOG S: -3.32
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2