2-[1-({1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 604044
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CC(Cn2nnc(c2)CCO)CCC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H29N7O/c1-13-14(2)19-18(23(3)4)20-17(13)24-8-5-6-15(10-24)11-25-12-16(7-9-26)21-22-25/h12,15,26H,5-11H2,1-4H3
• InChIKey: CXHZCTNPCUKBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-[1-({1-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4352192
• LogD (pH = 7.4): 1.761014
• Log P: 2.0940173
• 摩尔折射率: 115.9654 cm^3
• 极化性: 38.040955 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: 1.37
• LOG S: -2.99
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6