1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 859595
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H25N5O2/c1-26-13-16-11-15(3-4-18(16)27-2)12-24-7-9-25(10-8-24)20-17-5-6-21-19(17)22-14-23-20/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: XDDBTQJKXDEQIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.026856545
• LogD (pH = 7.4): 2.2011585
• Log P: 2.5081592
• 摩尔折射率: 107.1965 cm^3
• 极化性: 40.702667 Å^3
• 极化表面积: 66.51 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: 1
• Log P: 1.77
• LOG S: -2.38
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 6