N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-(propan-2-yl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 524360
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(CC2Oc3c(OC2)cccc3)C(C)C)n2c(nc1C)nccc2
• Canonical SMILES: CC(N(C(=O)c1c(C)nc2n1cccn2)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H22N4O3/c1-13(2)24(11-15-12-26-16-7-4-5-8-17(16)27-15)19(25)18-14(3)22-20-21-9-6-10-23(18)20/h4-10,13,15H,11-12H2,1-3H3
• InChIKey: PGZVNNUDUAQMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-(propan-2-yl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3045869
• LogD (pH = 7.4): 1.3046612
• Log P: 1.3046621
• 摩尔折射率: 102.0144 cm^3
• 极化性: 38.301254 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 2.17
• LOG S: -3.72
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4