[1-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 389089
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(nc(cc1N1CC(Cn2nnc(c2)CO)CCC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCCC(C1)Cn1nnc(c1)CO
• InChI: InChI=1S/C17H27N7O/c1-4-14-8-16(19-17(18-14)22(2)3)23-7-5-6-13(9-23)10-24-11-15(12-25)20-21-24/h8,11,13,25H,4-7,9-10,12H2,1-3H3
• InChIKey: CDFRREPVETUSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35124865
• LogD (pH = 7.4): 1.6694969
• Log P: 2.0441191
• 摩尔折射率: 110.8517 cm^3
• 极化性: 36.351395 Å^3
• 极化表面积: 83.2 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.96
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6