3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 583046
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(n(c2c1cc(NC(=O)NCc1ncc(nc1)C)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C18H22N6O/c1-4-17-23-15-8-13(6-7-16(15)24(17)5-2)22-18(25)21-11-14-10-19-12(3)9-20-14/h6-10H,4-5,11H2,1-3H3,(H2,21,22,25)
• InChIKey: KVMMWLFPNVPVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 3-(1,2-diethyl-1,3-benzodiazol-5-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-(1,2-diethyl-1H-benzimidazol-5-yl)-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.994051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7295217
• LogD (pH = 7.4): 1.2774907
• Log P: 1.2933998
• 摩尔折射率: 96.4859 cm^3
• 极化性: 37.425694 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5