1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 672528
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(c(c2c(c1)[nH]cn2)C)C)NC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: O=C(Nc1cc2[nH]cnc2c(c1C)C)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C20H23N5O/c1-11-6-7-21-16(8-11)19(14-4-5-14)25-20(26)24-15-9-17-18(23-10-22-17)13(3)12(15)2/h6-10,14,19H,4-5H2,1-3H3,(H,22,23)(H2,24,25,26)
• InChIKey: ONKFYYUBWCEFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC传统名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)urea
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N'-(4,5-dimethyl-1H-benzimidazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.636188
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.678306
• LogD (pH = 7.4): 3.4491582
• Log P: 3.5084152
• 摩尔折射率: 102.1493 cm^3
• 极化性: 39.441032 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.65
• LOG S: -2.71
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4