5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 650058
• 分子式: C19H16N8O
• 平均质量: 372.38334
• 单一同位素质量: 372.14470717
• SMILES: n1(c(c(cn1)C(=O)NCc1ncncc1)C)c1nc(c2cnccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccnc1)NCc1ccncn1
• InChI: InChI=1S/C19H16N8O/c1-13-16(18(28)23-10-15-4-7-21-12-24-15)11-25-27(13)19-22-8-5-17(26-19)14-3-2-6-20-9-14/h2-9,11-12H,10H2,1H3,(H,23,28)
• InChIKey: DQEDBDSTMSBQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-methyl-1-[4-(3-pyridinyl)-2-pyrimidinyl]-N-(4-pyrimidinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.394476
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7643502
• LogD (pH = 7.4): 0.78577346
• Log P: 0.78605556
• 摩尔折射率: 103.5168 cm^3
• 极化性: 39.260063 Å^3
• 极化表面积: 111.37 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: 8
• 质子供体: 1
• Log P: -0.18
• LOG S: -4.28
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 5