2-methyl-6-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 749838
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H23N5O/c1-13-20-16(11-19(25)21-13)15-6-9-23(10-7-15)12-17-18-5-3-4-8-24(18)14(2)22-17/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3,(H,20,21,25)
• InChIKey: RPNCFGXLCUDAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.694041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1674956
• LogD (pH = 7.4): 1.6041775
• Log P: 2.2878432
• 摩尔折射率: 98.7687 cm^3
• 极化性: 37.662434 Å^3
• 极化表面积: 66.55 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: -0.09
• LOG S: -0.58
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3