2-methyl-6-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 330729
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1c(sc2c1CCCC2)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H24N4OS/c1-12-19-15(10-17(23)20-12)13-6-8-22(9-7-13)11-18-21-14-4-2-3-5-16(14)24-18/h10,13H,2-9,11H2,1H3,(H,19,20,23)
• InChIKey: BRPIGZAIPSSZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5284736
• LogD (pH = 7.4): 3.1484427
• Log P: 3.4758692
• 摩尔折射率: 96.1034 cm^3
• 极化性: 36.532974 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.46
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3