2-[4-({4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 389155
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(N2CCN(Cc3c(nn(c3)CCO)C)CC2)ncc(c1N(C)C)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC1)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C18H29N7O/c1-14-11-19-18(20-17(14)22(3)4)24-7-5-23(6-8-24)12-16-13-25(9-10-26)21-15(16)2/h11,13,26H,5-10,12H2,1-4H3
• InChIKey: CBPPCDCBNVWLCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl}methyl)-3-methylpyrazol-1-yl]ethanol
• 别名: 2-[4-({4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.45414013
• LogD (pH = 7.4): 1.3479652
• Log P: 1.493209
• 摩尔折射率: 117.3301 cm^3
• 极化性: 38.660812 Å^3
• 极化表面积: 73.55 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: 0.65
• LOG S: -1.37
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 6