N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(1H-imidazol-2-ylmethyl)amino]-N-methylpyridine-3-carboxamide

• ChemBase编号: 430896
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C(=O)(c1cnc(NCc2ncc[nH]2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NCc1ncc[nH]1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H21N5O3/c1-25(12-15-13-27-16-4-2-3-5-17(16)28-15)20(26)14-6-7-18(23-10-14)24-11-19-21-8-9-22-19/h2-10,15H,11-13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: JBPWBERRIGKMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(1H-imidazol-2-ylmethyl)amino]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(1H-imidazol-2-ylmethyl)amino]-N-methylpyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-[(1H-imidazol-2-ylmethyl)amino]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.614434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4305661
• LogD (pH = 7.4): 1.1478997
• Log P: 1.1745915
• 摩尔折射率: 104.8912 cm^3
• 极化性: 39.26226 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.6
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 6