N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(pyrimidin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 583401
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: C(=O)(c1cnc(c2cncnc2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)c1cncnc1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N4O3/c1-24(11-16-12-26-18-4-2-3-5-19(18)27-16)20(25)14-6-7-17(23-10-14)15-8-21-13-22-9-15/h2-10,13,16H,11-12H2,1H3
• InChIKey: WRBVKGTYNNAKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(pyrimidin-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(pyrimidin-5-yl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-pyrimidin-5-ylnicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5375407
• LogD (pH = 7.4): 1.5377489
• Log P: 1.5377516
• 摩尔折射率: 98.918 cm^3
• 极化性: 39.01679 Å^3
• 极化表面积: 77.44 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: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.4
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4