N-methyl-4-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)butanamide

• ChemBase编号: 772718
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nc(cc1NCCCC(=O)NC)c1ccccc1)cc(n2)C
• Canonical SMILES: CNC(=O)CCCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-13-11-17-21-15(14-7-4-3-5-8-14)12-16(23(17)22-13)20-10-6-9-18(24)19-2/h3-5,7-8,11-12,20H,6,9-10H2,1-2H3,(H,19,24)
• InChIKey: LCHDCFSNJPOWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)butanamide
• IUPAC传统名: N-methyl-4-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)butanamide
• 别名: N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 15.488342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7995522
• LogD (pH = 7.4): 1.7998742
• Log P: 1.7998784
• 摩尔折射率: 104.8343 cm^3
• 极化性: 36.65562 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.27
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6