1-methyl-2-(morpholin-4-yl)-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 572591
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1ccncc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1ccncc1
• InChI: InChI=1S/C19H21N5O2/c1-23-17-3-2-15(18(25)21-13-14-4-6-20-7-5-14)12-16(17)22-19(23)24-8-10-26-11-9-24/h2-7,12H,8-11,13H2,1H3,(H,21,25)
• InChIKey: DHYRSNNYHREODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-(pyridin-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-(4-pyridinylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.606362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3720448
• LogD (pH = 7.4): 1.6340669
• Log P: 1.6380905
• 摩尔折射率: 99.2724 cm^3
• 极化性: 38.233837 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.22
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4