[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 779872
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c2c([nH]c1CNCC(N1CCOCC1)c1ncccc1)c(c(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H27N5O/c1-15-6-7-18-21(16(15)2)25-20(24-18)14-22-13-19(17-5-3-4-8-23-17)26-9-11-27-12-10-26/h3-8,19,22H,9-14H2,1-2H3,(H,24,25)
• InChIKey: CORVPWVBJQIMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-2-pyridin-2-ylethanamine

理论计算性质

JChem

• Acid pKa: 12.079351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3020123
• LogD (pH = 7.4): 1.9963671
• Log P: 2.518235
• 摩尔折射率: 106.3983 cm^3
• 极化性: 42.797928 Å^3
• 极化表面积: 66.07 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: 2
• Log P: 2.2
• LOG S: -1.44
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 6