2-methyl-6-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 364321
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(ccn1)CCC)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H25N5O/c1-3-7-22-9-6-18-16(22)12-21-8-4-5-14(11-21)15-10-17(23)20-13(2)19-15/h6,9-10,14H,3-5,7-8,11-12H2,1-2H3,(H,19,20,23)
• InChIKey: JDVFWJZOVNYCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.118484
• LogD (pH = 7.4): 2.3604002
• Log P: 2.4873805
• 摩尔折射率: 90.8686 cm^3
• 极化性: 34.529995 Å^3
• 极化表面积: 67.07 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: 0.66
• LOG S: -1.06
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5