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

• ChemBase编号: 651052
• 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)NCCc1nccnc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCc1cnccn1
• InChI: InChI=1S/C19H22N6O2/c1-24-17-3-2-14(18(26)22-5-4-15-13-20-6-7-21-15)12-16(17)23-19(24)25-8-10-27-11-9-25/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,22,26)
• InChIKey: LDRPFKWYVZXNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.669078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5815962
• LogD (pH = 7.4): 0.7364826
• Log P: 0.73890275
• 摩尔折射率: 101.2927 cm^3
• 极化性: 39.188637 Å^3
• 极化表面积: 85.17 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: 1
• Log P: -0.19
• LOG S: -3.02
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5