1-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)isoquinoline

• ChemBase编号: 819030
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(N2CCN(Cc3cnc(nc3)COC)CC2)c2c(ccn1)cccc2
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-26-15-19-22-12-16(13-23-19)14-24-8-10-25(11-9-24)20-18-5-3-2-4-17(18)6-7-21-20/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: MIORHLBQVURKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)isoquinoline
• IUPAC传统名: 1-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)isoquinoline
• 别名: 1-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)isoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.86280674
• LogD (pH = 7.4): 2.374806
• Log P: 2.4742177
• 摩尔折射率: 103.4982 cm^3
• 极化性: 40.27003 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.48
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5