1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 566103
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H25N5O/c1-27-19-12-16-4-2-3-15(16)11-17(19)13-25-7-9-26(10-8-25)21-18-5-6-22-20(18)23-14-24-21/h5-6,11-12,14H,2-4,7-10,13H2,1H3,(H,22,23,24)
• InChIKey: RHQSFSAPNJKBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.561605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.100765
• LogD (pH = 7.4): 3.305963
• Log P: 3.6400678
• 摩尔折射率: 108.5106 cm^3
• 极化性: 40.97742 Å^3
• 极化表面积: 57.28 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.53
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4