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

• ChemBase编号: 759346
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(nc(c1)CN)C)C
• Canonical SMILES: NCc1cc(NCc2ccc3c(c2)n(C)c(=O)n3C)nc(n1)C
• InChI: InChI=1S/C16H20N6O/c1-10-19-12(8-17)7-15(20-10)18-9-11-4-5-13-14(6-11)22(3)16(23)21(13)2/h4-7H,8-9,17H2,1-3H3,(H,18,19,20)
• InChIKey: NPTDLQPAGZANRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.964127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2501671
• LogD (pH = 7.4): 0.43434966
• Log P: 1.5333169
• 摩尔折射率: 90.5864 cm^3
• 极化性: 33.354122 Å^3
• 极化表面积: 87.38 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.54
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 4