[5-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 457758
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(Cc2cnc(nc2)N)CC1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)CC1CCN(CC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C20H25N7O/c21-20-22-11-16(12-23-20)13-26-8-6-15(7-9-26)10-18-24-25-19(14-28)27(18)17-4-2-1-3-5-17/h1-5,11-12,15,28H,6-10,13-14H2,(H2,21,22,23)
• InChIKey: UCSNBDZKJCHJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
• 别名: [5-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.793231
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8376474
• LogD (pH = 7.4): -0.0878285
• Log P: 0.53089017
• 摩尔折射率: 121.0309 cm^3
• 极化性: 41.543007 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.17
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6