N-[1-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 619102
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c12n(nc(c1)C(=O)N1CCC(C(N(C(=O)C3CC3)C)Cc3cc(OC)ccc3)CC1)c(cc(n2)C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C28H35N5O3/c1-18-14-19(2)33-26(29-18)17-24(30-33)28(35)32-12-10-21(11-13-32)25(31(3)27(34)22-8-9-22)16-20-6-5-7-23(15-20)36-4/h5-7,14-15,17,21-22,25H,8-13,16H2,1-4H3
• InChIKey: MJDZAVCAFWPXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[1-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-[1-{1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0770698
• LogD (pH = 7.4): 3.0770743
• Log P: 3.0770745
• 摩尔折射率: 149.4551 cm^3
• 极化性: 52.725735 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -5.54
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6