[4-methyl-5-({1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 542065
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C16H25N7O/c1-11-8-13(17-2)19-16(18-11)23-6-4-12(5-7-23)9-14-20-21-15(10-24)22(14)3/h8,12,24H,4-7,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: ZXIXESNPZVNYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-5-({1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [4-methyl-5-({1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}methyl)-1,2,4-triazol-3-yl]methanol
• 别名: [4-methyl-5-({1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.839787
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.715765
• LogD (pH = 7.4): -0.4631935
• Log P: 0.06711062
• 摩尔折射率: 97.2183 cm^3
• 极化性: 34.446983 Å^3
• 极化表面积: 91.99 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: 0.39
• LOG S: -1.95
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 5