2-({4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 566342
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(N2CCN(Cc3c(C#N)cccc3)CC2)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCN(CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C18H21N5O/c1-24-13-17-10-18(21-14-20-17)23-8-6-22(7-9-23)12-16-5-3-2-4-15(16)11-19/h2-5,10,14H,6-9,12-13H2,1H3
• InChIKey: LZPZPHFSIRXVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2947006
• LogD (pH = 7.4): 2.10606
• Log P: 2.1371744
• 摩尔折射率: 94.8936 cm^3
• 极化性: 35.470364 Å^3
• 极化表面积: 65.28 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: 0.73
• LOG S: -1.45
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 5