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

• ChemBase编号: 336771
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2cnc(nc2)CCOC)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H27N5O/c1-15-5-3-7-18-20(15)25-21(24-18)17-6-4-9-26(14-17)13-16-11-22-19(23-12-16)8-10-27-2/h3,5,7,11-12,17H,4,6,8-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: POEQNBOXXTYQFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22905862
• LogD (pH = 7.4): 1.8935449
• Log P: 2.8461936
• 摩尔折射率: 107.0768 cm^3
• 极化性: 42.12941 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.43
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6