2-amino-6-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrimidin-4-ol

• ChemBase编号: 419283
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1c(N2CCC(Cn3nnc(c3)C3CC3)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C15H21N7O/c16-15-17-13(7-14(23)18-15)21-5-3-10(4-6-21)8-22-9-12(19-20-22)11-1-2-11/h7,9-11H,1-6,8H2,(H3,16,17,18,23)
• InChIKey: HPJPVKUNYSITON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.555931
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1196709
• LogD (pH = 7.4): 2.1215954
• Log P: 2.121623
• 摩尔折射率: 99.9953 cm^3
• 极化性: 31.960558 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.1
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 4