4-(1H-imidazol-1-ylmethyl)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 541116
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12c(N3CCC(CC3)(Cn3cncc3)O)ncnc1onc2C
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C15H18N6O2/c1-11-12-13(17-9-18-14(12)23-19-11)21-5-2-15(22,3-6-21)8-20-7-4-16-10-20/h4,7,9-10,22H,2-3,5-6,8H2,1H3
• InChIKey: AELKJDYDXAXFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7507459
• LogD (pH = 7.4): -0.2825769
• Log P: -0.21675242
• 摩尔折射率: 85.3326 cm^3
• 极化性: 31.609539 Å^3
• 极化表面积: 93.1 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: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.73
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 3