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

• ChemBase编号: 769735
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(nc(c1C)CC)N)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H22N6O/c1-5-12-10(2)15(21-16(18)20-12)19-9-11-6-7-13-14(8-11)23(4)17(24)22(13)3/h6-8H,5,9H2,1-4H3,(H3,18,19,20,21)
• InChIKey: JUJPEVIBECMKKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.800875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5471395
• LogD (pH = 7.4): 1.8321179
• Log P: 2.298794
• 摩尔折射率: 96.9168 cm^3
• 极化性: 34.73704 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -2.84
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 4