[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 502040
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(N2CCC(C(c3n(ccn3)C)O)CC2)ncc(c1N)C
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C15H22N6O/c1-10-9-18-15(19-13(10)16)21-6-3-11(4-7-21)12(22)14-17-5-8-20(14)2/h5,8-9,11-12,22H,3-4,6-7H2,1-2H3,(H2,16,18,19)
• InChIKey: OXJOWLGMTQKGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: [1-(4-amino-5-methyl-2-pyrimidinyl)-4-piperidinyl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5246455
• LogD (pH = 7.4): 0.8767838
• Log P: 1.0089805
• 摩尔折射率: 87.2307 cm^3
• 极化性: 31.707594 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.93
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 3