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

• ChemBase编号: 824728
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC1CCN(c2ncncc2CCC)CC1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C20H26N6O/c1-2-3-15-12-21-13-23-19(15)26-8-6-16(7-9-26)22-11-14-4-5-17-18(10-14)25-20(27)24-17/h4-5,10,12-13,16,22H,2-3,6-9,11H2,1H3,(H2,24,25,27)
• InChIKey: FXPZXKLDMPREPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-({[1-(5-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): -0.61888283
• LogD (pH = 7.4): 0.6007366
• Log P: 2.6951904
• 摩尔折射率: 110.4134 cm^3
• 极化性: 39.991493 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: 2.08
• LOG S: -3.65
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6