(2-methoxyethyl)[2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 848939
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)c1cnn2c1nccc2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C29H34N6O2/c1-37-18-17-34(22-24-9-5-12-30-20-24)27(19-23-7-3-2-4-8-23)25-10-15-33(16-11-25)29(36)26-21-32-35-14-6-13-31-28(26)35/h2-9,12-14,20-21,25,27H,10-11,15-19,22H2,1H3
• InChIKey: HWKZTWXUOQKOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl](pyridin-3-ylmethyl)amine
• 别名: (2-methoxyethyl){2-phenyl-1-[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinyl]ethyl}(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.36179423
• LogD (pH = 7.4): 1.0545406
• Log P: 2.9710984
• 摩尔折射率: 155.4515 cm^3
• 极化性: 55.186527 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.64
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 9