3-methyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}urea

• ChemBase编号: 460263
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1cc(c2nc(ncc2)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C19H23N7O/c1-13(2)26-12-21-24-18(26)11-25(4)19(27)23-16-7-5-6-15(10-16)17-8-9-20-14(3)22-17/h5-10,12-13H,11H2,1-4H3,(H,23,27)
• InChIKey: PZTLACSMMUFKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}urea
• IUPAC传统名: 3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.174998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7484655
• LogD (pH = 7.4): 1.7501845
• Log P: 1.7502072
• 摩尔折射率: 106.6187 cm^3
• 极化性: 40.07754 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.56
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5