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

• ChemBase编号: 362036
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(nc(c1)C)CCC)C
• Canonical SMILES: CCCc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)cc(n1)C
• InChI: InChI=1S/C18H23N5O/c1-5-6-16-20-12(2)9-17(21-16)19-11-13-7-8-14-15(10-13)23(4)18(24)22(14)3/h7-10H,5-6,11H2,1-4H3,(H,19,20,21)
• InChIKey: GSAMYUDACULFHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.378635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.123015
• LogD (pH = 7.4): 3.3968775
• Log P: 3.5120192
• 摩尔折射率: 96.4546 cm^3
• 极化性: 35.430576 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.41
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5