1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 492939
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1ncc(nc1)C)c2)N1CCOCC1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-13-10-21-15(11-20-13)12-22-18(26)14-3-4-17-16(9-14)23-19(24(17)2)25-5-7-27-8-6-25/h3-4,9-11H,5-8,12H2,1-2H3,(H,22,26)
• InChIKey: PWCAVPNXODRJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.463317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47719288
• LogD (pH = 7.4): 0.63086313
• Log P: 0.63326013
• 摩尔折射率: 101.1848 cm^3
• 极化性: 39.1119 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.48
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4