3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 484158
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: C1CC(C1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H24N6/c1-3-14(4-1)11-25-10-8-21-18(25)15-5-2-9-24(12-15)19-16-6-7-20-17(16)22-13-23-19/h6-8,10,13-15H,1-5,9,11-12H2,(H,20,22,23)
• InChIKey: YZHOIEUDUURZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67197454
• LogD (pH = 7.4): 2.7922754
• Log P: 3.0974872
• 摩尔折射率: 98.9809 cm^3
• 极化性: 37.42639 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.54
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4