2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 536291
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O/c1-14-4-3-5-17-19(14)24-20(23-17)16-6-8-25(9-7-16)12-15-10-21-18(13-26-2)22-11-15/h3-5,10-11,16H,6-9,12-13H2,1-2H3,(H,23,24)
• InChIKey: VCRRQPRGIKXPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.866583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55431867
• LogD (pH = 7.4): 1.781381
• Log P: 2.5094736
• 摩尔折射率: 102.5314 cm^3
• 极化性: 40.36068 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 1.58
• LOG S: -2.1
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5