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

• ChemBase编号: 706949
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1cn(c2c1ccc(c2)NC(=O)NCC(N1CCOCC1)c1ncccc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)cn2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H24N6O2/c1-25-14-23-17-6-5-15(12-18(17)25)24-20(27)22-13-19(16-4-2-3-7-21-16)26-8-10-28-11-9-26/h2-7,12,14,19H,8-11,13H2,1H3,(H2,22,24,27)
• InChIKey: WXDBTXJFZBBQJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.15
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.19

JChem

• 摩尔折射率: 107.074 cm^3
• 极化性: 41.80813 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.094221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7921187
• LogD (pH = 7.4): 1.2030151
• Log P: 1.211394