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

• ChemBase编号: 729973
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCC(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(n2)C)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H24N6O2/c1-14-23-17-5-4-16(11-18(17)24-14)25-20(27)22-13-19(15-3-2-6-21-12-15)26-7-9-28-10-8-26/h2-6,11-12,19H,7-10,13H2,1H3,(H,23,24)(H2,22,25,27)
• InChIKey: FBJVPXUMZTXHGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374228
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.26792905
• LogD (pH = 7.4): 0.83530474
• Log P: 0.87712145
• 摩尔折射率: 107.0651 cm^3
• 极化性: 41.80818 Å^3
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -2.27
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5