5-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 624106
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCc2cc3[nH]c(=O)[nH]c3cc2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C21H28N6O/c1-3-4-19-23-14(2)11-20(26-19)27-9-7-16(8-10-27)22-13-15-5-6-17-18(12-15)25-21(28)24-17/h5-6,11-12,16,22H,3-4,7-10,13H2,1-2H3,(H2,24,25,28)
• InChIKey: YBLDJEDFFQCFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.705478
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2044069
• LogD (pH = 7.4): 1.1804174
• Log P: 3.3789241
• 摩尔折射率: 114.614 cm^3
• 极化性: 41.754253 Å^3
• 极化表面积: 82.18 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: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -3.99
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6