dimethyl({3-[2-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl})amine

• ChemBase编号: 379921
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C20H27N7O/c1-24(2)9-5-11-25-13-8-22-19(25)16-6-3-10-26(15-16)20(28)17-14-18-21-7-4-12-27(18)23-17/h4,7-8,12-14,16H,3,5-6,9-11,15H2,1-2H3
• InChIKey: BIBWARXHTMYDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[2-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[2-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)imidazol-1-yl]propyl})amine
• 别名: N,N-dimethyl-3-{2-[1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0139768
• LogD (pH = 7.4): -1.200549
• Log P: 1.0693
• 摩尔折射率: 119.0923 cm^3
• 极化性: 40.77989 Å^3
• 极化表面积: 71.56 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: 0
• Log P: -0.91
• LOG S: -2.51
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 6