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

• ChemBase编号: 349978
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H29N5O/c1-14-22-18(10-20(26)23-14)16-7-4-8-25(12-16)13-17-11-21-19(24-17)9-15-5-2-3-6-15/h10-11,15-16H,2-9,12-13H2,1H3,(H,21,24)(H,22,23,26)
• InChIKey: LFXMQRVETMHKKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.572276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6053319
• LogD (pH = 7.4): 3.0953858
• Log P: 3.3567123
• 摩尔折射率: 102.4671 cm^3
• 极化性: 39.326893 Å^3
• 极化表面积: 77.93 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: 2
• Log P: 0.63
• LOG S: -1.32
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5