2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 566287
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2nc(nc(c2)C)N)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H18N8O/c1-11-7-14(22-18(19)21-11)12-8-20-26(9-12)10-16(27)23-17-13-5-3-4-6-15(13)25(2)24-17/h3-9H,10H2,1-2H3,(H2,19,21,22)(H,23,24,27)
• InChIKey: XYFJWVSLSKVTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)pyrazol-1-yl]-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.128929
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4253395
• LogD (pH = 7.4): 1.4450468
• Log P: 1.4453821
• 摩尔折射率: 125.5343 cm^3
• 极化性: 39.756084 Å^3
• 极化表面积: 116.54 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.09
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4