({3-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)(furan-3-ylmethyl)methylamine

• ChemBase编号: 339148
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c12n(nc(c1)C(=O)N1CCC(Oc3cc(CN(Cc4cocc4)C)ccc3)CC1)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C27H31N5O3/c1-19-13-20(2)32-26(28-19)15-25(29-32)27(33)31-10-7-23(8-11-31)35-24-6-4-5-21(14-24)16-30(3)17-22-9-12-34-18-22/h4-6,9,12-15,18,23H,7-8,10-11,16-17H2,1-3H3
• InChIKey: LFWLEYGZICJYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)(furan-3-ylmethyl)methylamine
• IUPAC传统名: ({3-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)(furan-3-ylmethyl)methylamine
• 别名: 1-[3-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(3-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8371339
• LogD (pH = 7.4): 2.5707023
• Log P: 3.1260736
• 摩尔折射率: 145.6675 cm^3
• 极化性: 51.013283 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.51
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 7