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

• ChemBase编号: 379899
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ncnc2c1cc[nH]2)c1nccn1CC1CC1
• InChI: InChI=1S/C18H22N6/c1-2-14(17-20-7-9-24(17)10-13-3-4-13)11-23(8-1)18-15-5-6-19-16(15)21-12-22-18/h5-7,9,12-14H,1-4,8,10-11H2,(H,19,21,22)
• InChIKey: NOWJEZAEVPMBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-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): 0.22740586
• LogD (pH = 7.4): 2.3477068
• Log P: 2.6529186
• 摩尔折射率: 94.3799 cm^3
• 极化性: 35.58438 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: 1.64
• LOG S: -2.95
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4