N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 671300
• 分子式: C19H19N9O
• 平均质量: 389.41386
• 单一同位素质量: 389.17125627
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1ncc(c2nc(ccn2)NC)c1
• Canonical SMILES: CNc1ccnc(n1)c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C19H19N9O/c1-20-16-6-8-22-19(24-16)13-10-23-28(11-13)12-18(29)25-17-9-15(26-27(17)2)14-5-3-4-7-21-14/h3-11H,12H2,1-2H3,(H,25,29)(H,20,22,24)
• InChIKey: ZMWIMTDJMBZYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-2-{4-[4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl}acetamide
• 别名: 2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}-N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.960743
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3648727
• LogD (pH = 7.4): 1.4519914
• Log P: 1.4532295
• 摩尔折射率: 142.298 cm^3
• 极化性: 41.714485 Å^3
• 极化表面积: 115.44 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: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.24
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6