4-(4-methoxypyrimidin-2-yl)-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide

• ChemBase编号: 525461
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(N2CCN(C(=O)Nc3cc4cc(oc4cc3)C)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H21N5O3/c1-13-11-14-12-15(3-4-16(14)27-13)21-19(25)24-9-7-23(8-10-24)18-20-6-5-17(22-18)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)
• InChIKey: PWHTVLUYBHXEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxypyrimidin-2-yl)-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4-methoxypyrimidin-2-yl)-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide
• 别名: 4-(4-methoxypyrimidin-2-yl)-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.144014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5663745
• LogD (pH = 7.4): 2.6131163
• Log P: 2.6137493
• 摩尔折射率: 103.3175 cm^3
• 极化性: 38.752167 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.68
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3