2-methyl-6-[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 632653
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(N2CCC(c3nc(nc(c3)O)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H23N5O/c1-14-12-19(25-21(22-14)17-6-4-3-5-7-17)26-10-8-16(9-11-26)18-13-20(27)24-15(2)23-18/h3-7,12-13,16H,8-11H2,1-2H3,(H,23,24,27)
• InChIKey: SGBVHYKPAYUXDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0192833
• LogD (pH = 7.4): 4.753879
• Log P: 4.779737
• 摩尔折射率: 117.4378 cm^3
• 极化性: 40.289032 Å^3
• 极化表面积: 75.03 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: 1.95
• LOG S: -3.5
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 3