2-{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 414303
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(c2cc(ncn2)COC)CC1
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N5O/c1-23-17-6-4-3-5-16(17)22-19(23)14-7-9-24(10-8-14)18-11-15(12-25-2)20-13-21-18/h3-6,11,13-14H,7-10,12H2,1-2H3
• InChIKey: ALCQCHDXTZLQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1072247
• LogD (pH = 7.4): 2.5996811
• Log P: 2.6121867
• 摩尔折射率: 98.5534 cm^3
• 极化性: 38.11772 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.95
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4