3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 542285
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)NCc1ncc(nc1)C)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)NCc1cnc(cn1)C)c(c2)C)CC
• InChI: InChI=1S/C19H24N6O2/c1-5-24-16-7-12(3)15(8-17(16)25(6-2)19(24)27)23-18(26)22-11-14-10-20-13(4)9-21-14/h7-10H,5-6,11H2,1-4H3,(H2,22,23,26)
• InChIKey: ZTRXKSCWGWDZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.5106735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0922415
• LogD (pH = 7.4): 1.0922562
• Log P: 1.0922567
• 摩尔折射率: 103.5695 cm^3
• 极化性: 38.491104 Å^3
• 极化表面积: 90.46 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: 1.95
• LOG S: -3.55
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 5