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

• ChemBase编号: 445007
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: n1c([nH]c2c1cccc2)CN1CC(c2c(c3cc(OC)ccc3)cnc(n2)SCCOC)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)Cc1nc2c([nH]1)cccc2)c1cccc(c1)OC
• InChI: InChI=1S/C27H31N5O2S/c1-33-13-14-35-27-28-16-22(19-7-5-9-21(15-19)34-2)26(31-27)20-8-6-12-32(17-20)18-25-29-23-10-3-4-11-24(23)30-25/h3-5,7,9-11,15-16,20H,6,8,12-14,17-18H2,1-2H3,(H,29,30)
• InChIKey: SWSSJONHVLDSKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6427817
• LogD (pH = 7.4): 4.1615114
• Log P: 4.397433
• 摩尔折射率: 141.2872 cm^3
• 极化性: 57.02291 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.0
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 7