2-(methoxymethyl)-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 390686
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(Cc2ncccc2C)CCN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H25N5O/c1-15-4-3-5-19-17(15)13-23-8-6-22(7-9-23)12-16-10-20-18(14-24-2)21-11-16/h3-5,10-11H,6-9,12-14H2,1-2H3
• InChIKey: IQQZMQYNNPUCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-(methoxymethyl)-5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2746892
• LogD (pH = 7.4): 1.0945325
• Log P: 1.2354668
• 摩尔折射率: 95.3676 cm^3
• 极化性: 36.7392 Å^3
• 极化表面积: 54.38 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: 6
• 质子供体: 0
• Log P: -1.01
• LOG S: 0.48
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6