3-[(dimethylamino)methyl]-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-ol

• ChemBase编号: 654003
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1c(nc2n1cccn2)c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)15-21(27)10-6-12-25(16-21)14-18-19(17-8-4-3-5-9-17)23-20-22-11-7-13-26(18)20/h3-5,7-9,11,13,27H,6,10,12,14-16H2,1-2H3
• InChIKey: HJXDWYBCTYVPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5273361
• LogD (pH = 7.4): -0.86818224
• Log P: 1.4196442
• 摩尔折射率: 109.3862 cm^3
• 极化性: 42.905125 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.1
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5