5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 462316
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C19H20N8O/c1-20-19-21-8-13(9-22-19)10-26(2)18(28)16-7-14(24-25-16)11-27-12-23-15-5-3-4-6-17(15)27/h3-9,12H,10-11H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: YHVHEXHRQQZUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.496628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7814319
• LogD (pH = 7.4): 1.0591028
• Log P: 1.068208
• 摩尔折射率: 107.9592 cm^3
• 极化性: 40.115925 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.51
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 6