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

• ChemBase编号: 452938
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1ccc2c(c1)[nH]c(=O)[nH]2)C
• InChI: InChI=1S/C17H17N7O/c1-10-12(9-24(2)23-10)13-5-6-18-16(20-13)19-8-11-3-4-14-15(7-11)22-17(25)21-14/h3-7,9H,8H2,1-2H3,(H,18,19,20)(H2,21,22,25)
• InChIKey: ZDGLEVNQTMHFEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.698391
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6879666
• LogD (pH = 7.4): 1.6902114
• Log P: 1.6902422
• 摩尔折射率: 109.6706 cm^3
• 极化性: 35.82926 Å^3
• 极化表面积: 96.76 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: 3
• Log P: 1.32
• LOG S: -2.77
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 4