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

• ChemBase编号: 389876
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=c1[nH]c2c([nH]1)ccc(c2)CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H19N7O/c1-10-16(11(2)25(3)24-10)14-6-7-19-17(21-14)20-9-12-4-5-13-15(8-12)23-18(26)22-13/h4-8H,9H2,1-3H3,(H,19,20,21)(H2,22,23,26)
• InChIKey: ZUKDIQIZKYUILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-({[4-(1,3,5-trimethyl-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: 12.698402
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8865072
• LogD (pH = 7.4): 1.8897598
• Log P: 1.8898035
• 摩尔折射率: 114.8203 cm^3
• 极化性: 37.590378 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: 1.29
• LOG S: -2.85
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 4